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Background: A prediction tool was developed and internally validated to aid the diagnosis of Cushing's syndrome in dogs attending UK primary‐care practices. External validation is an important part of model validation to assess model performance when used in different populations. Objectives: To assess the original prediction model's transportability, applicability, and diagnostic performance in a secondary‐care practice in the Netherlands. Animals: Two hundred thirty client‐owned dogs. Methods: Retrospective observational study. Medical records of dogs under investigation of Cushing's syndrome between 2011 and 2020 were reviewed. Dogs diagnosed with Cushing's syndrome by the attending internists and fulfilling ALIVE criteria were defined as cases, others as non‐cases. All dogs were scored using the aforementioned prediction tool. Dog characteristics and predictor‐outcome effects in development and validation data sets were compared to assess model transportability. Calibration and discrimination were examined to assess model performance. Results: Eighty of 230 dogs were defined as cases. Significant differences in dog characteristics were found between UK primary‐care and Dutch secondary‐care populations. Not all predictors from the original model were confirmed to be significant predictors in the validation sample. The model systematically overestimated the probability of having Cushing's syndrome (a = −1.10, P <.001). Calibration slope was 1.35 and discrimination proved excellent (area under the receiver operating curve = 0.83). Conclusions and Clinical Importance: The prediction model had moderate transportability, excellent discriminatory ability, and overall overestimated probability of having Cushing's syndrome. This study confirms its utility, though emphasizes that ongoing validation efforts of disease prediction tools are a worthwhile effort. [ABSTRACT FROM AUTHOR]

Background and Aim: Various methods can detect foot-and-mouth disease (FMD) in cows, but they necessitate resources, time, costs, laboratory facilities, and specific clinical specimen submission, often leading to FMD virus (FMDV) diagnosis delays. The 2022 FMD outbreak in East Java, Indonesia, highlighted the need for an easy, inexpensive, rapid, and accurate detection approach. This study aims to devise a one-step reverse transcriptase loop-mediated isothermal amplification (RT-LAMP) technique and phylogenetic analysis to detect the serotype O FMDV outbreak in East Java. Materials and Methods: Swab samples were collected from the foot vesicles, nasal secretions, and saliva of five suspected FMDV-infected cows in East Java between June and July 2022. The RT-LAMP design used hydroxy naphthol blue dye or SYBR Green I dye, with confirmatory analysis through reverse transcriptase polymerase chain reaction (RT-PCR) targeting 249 base pairs. PCR products underwent purification, sequencing, and nucleotide alignment, followed by phylogenetic analysis. Results: The RT-LAMP method using hydroxy naphthol blue dye displayed a positive reaction through a color shift from purple to blue in the tube. Naked-eye observation in standard light or ultraviolet (UV) light at 365 nm, with SYBR Green I stain, also revealed color change. Specifically, using SYBR Green I dye, UV light at 365 nm revealed a color shift from yellow to green, signifying a positive reaction. Nucleotide alignment revealed mutations and deletion at the 15th sequence in the JT-INDO-K3 isolate from the East Java FMDV outbreak. Despite differing branches, the phylogenetic tree placed it in the same cluster as serotype O FMDV from Malaysia and Mongolia. Conclusion: JT-INDO-K3 exhibited distinctions from Indonesian serotype O FMDV isolates and those documented in GenBank. Then, the RT-LAMP method used in this study has a detection limit 10 times higher latter than the conventional RT-PCR limit, without any cross-reactivity among strains. [ABSTRACT FROM AUTHOR]

Background and Aim: Questions about the origin of coronavirus and its introduction to human beings have persisted. The detection of a variety of coronavirus related to severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in bats and pangolins led to the widespread belief that SARS-CoV-2 originated from wild animals and was introduced to humans through an intermediate animal. Thus, coronaviruses from animals, especially those in close contact with humans, have attracted particular attention. This study aimed to phylogenetically analyze feline enteric coronavirus (FECV), feline infectious peritonitis virus (FIPV), and SARS-CoV-2 found in cats in Surabaya amid the COVID-19 pandemic. The results will provide a basis for developing basic preventive and pet healthcare strategies. Materials and Methods: Samples were collected on physical examinations of domestic and Persian cats (males and females) from March 2020 to March 2022. Samples were collected if there were clinical signs of FECV and FIP based on a veterinarian's diagnosis in several clinics in Surabaya. Laboratory examinations in this study were performed by reverse-transcription-polymerase chain reaction (RT-PCR) with primers for conserved regions of FIP and FECV, DNA sequencing was performed with Applied Biosystem Genetic Analyzer protocol, homology analysis was performed using Basic Local Alignment Search Tool NCBI, phylogenetic analysis was carried out with BioEdit 7.2 software, and sequences were compared with references from GenBank. Results: Samples were collected from ten cats showing clinical signs of FECV and FIP, based on a veterinarian's diagnosis. On RT-PCR examinations performed with specifically designed primers for detecting FIPV in blood, peritoneal fluid, and feces, only one sample showed positivity for FIPV (1/10), namely, a peritoneal sample from a domestic cat in Surabaya. Homology analysis of the FIPV Surabaya isolate showed 98% similarity with FECV and FIPV reported in GenBank (MT444152 and DQ010921, respectively). In phylogenetic analysis, the FIPV Surabaya isolate was clustered together with SARS-CoV-2 of Clade A (MT198653) from Spain, SARS-CoV-2 Clade A (MT192765) from the USA, SARS-CoV-2 Clade D (039888) from the USA, and SARS-CoV-2 Clade F (MT020781) from Finland. Conclusion: This study revealed a relationship between the SARS-CoV-2 viruses that infect humans and cats (FECV), which is an important finding for those keeping cats at home. However, this finding requires further comprehensive support from laboratory studies. [ABSTRACT FROM AUTHOR]

Various anticancer medications have been discovered due to advances in the health care industry, but they have undesirable side effects. On the other hand, anticancer drugs derived from natural sources have low side effects, making them excellent for cancer therapy. This study aims to evaluate the effect of clove flower extract (Syzygium aromaticum) as a potential anticancer agent by determining grid-score values using molecular docking and LC50 values using the brine shrimp lethality test (BSLT) technique. As animal models, three hundred larvae of Artemia salina leach were divided into six groups. Each group has ten larvae that have undergone five replications. The clove flower extract concentration in the treatment media was 50 ppm (T1), 250 ppm (T2), 500 ppm (T3), 750 ppm (T4), 1000 ppm (T5), and 0 ppm (seawater) as the control. The probit analysis of Artemia Salina leach mortality percentage data. The results indicated that the clove flower extract (Syzygium aromaticum) is harmful to larvae with LC50 values of 227,1 g/ml or in the equation y = 2,8636 x – 1,7466 with an R2 value of 0.9062. According to molecular docking, eugenol acetate (grid-score −42.120834) has a close relationship with the cognate enzyme nitric oxide synthase (3E7G) based on its proximity to the grid score value (grid-score −61.271812). Therefore, clove flower extract has the potential to act as an anticancer medication. Based on the grid-score proximity, eugenol acetate is close to the homologous enzyme nitric oxide synthase (3E7G). Inhibition of nitric oxide synthase also shows a reduction in cancer cell proliferation. [ABSTRACT FROM AUTHOR]

In this article, we report and compare the synthesis method of the active cathode materials based on nickel-cobalt-manganese (NCM) for lithium-ion battery application. We evaluate the hydrothermal and solid-state reaction method in NCM-622 synthesis, the material characterizations, and the battery performance. Based on the analytical results using X-ray diffraction (XRD), particles synthesized using hydrothermal and solid-state methods exhibit a highly crystalline NCM phase. NCM particles synthesized using solid-state reaction exhibit high-rate performance up to 10 C. The electrochemical impedance spectroscopy analysis shows that the charge transfer resistance (Rct) of NCM synthesized by the solid-state reaction (SSR) method was 25.9% lower than hydrothermal. Meanwhile, the ionic diffusivity of the SSR sample was 38.5% higher than the hydrothermal sample. These two factors lead to better performance when tested in a lithium-ion battery. [ABSTRACT FROM AUTHOR]

Closure of the defect with a random skin flap is constrained by the extent of the defect area. Several studies have shown the benefits of administration of PRP (Platelet Rich Plasma) in random skin flap. The purpose of this study is to compare the effect of PRP injection given before flap elevation, after flap elevation and control on the extended random skin flap procedures in rats. This was an experimental study with randomized posttest-only control group design (n=27, divided into 3 treatment groups) that compare the effectiveness of PRP injection 24 hours prior to the elevation of the flap, after the elevation of the flap, and control in the extended random skin flap in rats. Random skin flap is made in the ratio 1: 5 on the rat skin. Measurement of viable area were observed on days 1, 7 and 14. There were significantly increased viability of random skin flap on the group with PRP injection 24 hours prior flap elevation compared to other group of treatment. The average of viability on day first 39%±13% ;42%±34%; 62%±14%. On day 7th 24%±13%; 36%±26%; 62%±12%. On day 14th 16%±15%; 28%±22%; 60%±11%. Injection of PRP on extended random skin flap on rat 24 hours before flap elevation increase viability of the flap compared to control group and group which receive PRP injection on extended random flap on rat skin after elevation of the flap. Viability increased due to angiogenesis stimulation after PRP injection. [ABSTRACT FROM AUTHOR]

The objective of this study was to identify the phylogenetic analysis and antibiotic resistance of Listeria monocytogenes contaminating chicken meat in Surabaya. 60 chicken meat samples were collected from supermarkets, mobile vendors, and traditional markets in Surabaya. A selective medium is used for isolation and identification of Listeria monocytogenes by chopping 25 grams of the chicken meat and to put it into the sterilized Erlenmeyer flasks. Some methods were used for the identification procedures, such as biochemical and morphological tests, antibiotic resistance test, PCR, and sequencing; also a phylogenetic analysis was conducted by a neighbor-joining analysis using Genetix Mac ver 8.0 with hlyA genes of Listeria monocytogenes recorded in GenBank, such as Lineage I (KC808543), Lineage II (AY229462, AY229346, AY229499, and AY229404), Lineage III (KJ504139, HQ686043, KJ504116, and DQ988349), and Lineage IV (EU840690, EF030606). The result shows that the prevalence of L. monocytogenes in Surabaya contaminating the chicken meat samples from the supermarkets was 10% (2/20), from the mobile vendors was 0/20 (0%), and from the traditional markets was 5% (1/20). It was seen from the band at 456 bp fragment. Furthermore, three isolates found in Surabaya were included in the new lineages which were resistant to old-generation antibiotics such as sulfamethonazole-trimetophrim (SXT) and amoxyllin sulbactam (MAS), but they were still sensitive to new-generation antibiotics such as cefotaxime (CTX) and meropenem (MEM). [ABSTRACT FROM AUTHOR]

The article presents information on a research on the treatment for hairy cell leukemia (HCL) and the overall survival (OS) of patients in The Netherlands. The authors collected details on HCL patients diagnosed between 1989 and 2015 from the Netherlands Cancer Registry (NCR). The topics include the methodology followed, the strength and limitation of the study. It revealed that the majority of HCL patients in The Netherlands can enjoy a normal life expectancy.

Technologies that can contribute to the reduction of greenhouse gases are mandatory, and those based on solar energy are good candidates to achieve this. In this sense, massive solar thermal collectors are suitable technologies for supplying the primary energy demand of buildings. To design these devices, it is necessary to fully understand the physics of the problem before proposing any new optimized solution. This review aims to briefly summarize significant aspects regarding the current state of development of these solar technologies. Attention is paid to works devoted to experimental studies to analyze the behavior of these systems, as well as numerical models to predict the physics of the problem. Furthermore, the future directions and prospects in the field of massive collectors are briefly described. The main novelty of this review is to provide a comprehensive overview that summarizes the works done so far in the field over the past 30 years, which allows the reader to delve deeper into the topic. According to the reviewed works, it can be concluded that these technologies can contribute to the reduction of greenhouse gases while at the same time being excellent examples of the integration of solar energy devices with buildings. [ABSTRACT FROM AUTHOR]

CO 2 electro-reduction is a promising method for sustainable production of carbon fuels as well as valuable chemicals. Herein, we investigated a direct electro-catalytic CO 2 conversion to CO by nanostructured gold catalysts from the small nanoparticles to aggregated clusters to layered film. The selectivity of CO formation was found to increase as the gold amount increased and it reached a saturation point of ∼78% (−0.59 V vs. RHE) at the morphological transition from aggregated cluster to layered film. Furthermore, the ∼4 nm gold nanoparticle exhibited a remarkable CO formation mass activity value at 166.1 A/g (−0.59 V vs. RHE). [ABSTRACT FROM AUTHOR]

No-slump concrete (NSLC) and self-compacting concrete (SCC) are two types of concretes, which became increasingly adapted by the concrete industry because of their specific rheological characteristics. For NSLC mixtures the high shape holding ability allows formworks to be removed shortly after concrete placing. However, NSLC needs a large amount of energy to be properly compacted. For SCC mixtures it is the high flowability and self-compactability that makes them unique. However, as SCC is not able to preserve its shape right after placing, formwork cannot be removed directly after casting. By comparing these two extreme cases, an ideal mixture would have been obtained, i.e. a self-compacting no-slump concrete (SCNSLC), which can compact under its own weight and maintains its shape right after casting. in this paper the possibility of a self-compacting no-slump concrete (SCNSLC) is discussed. The rheological behaviour of these mixtures in the dormant period is in focus, when the degree of hydration is still very limited. The shape holding ability of both mixtures is characterized by a shape preservation factor 0

This paper provides results of an experimental study on the force-distance relationship between two particles connected by a liquid bridge. This experimental research is based on water bridges and extended to cement paste bridges with the aim to explain and model the rheological behaviour of fresh concrete mixtures, and to create a fundamental basis for developing mixtures with a predefined deformation performance. The research approach is based on a conceptual idea where the mixture is considered as an assembly of mutually interacting “particle-paste- particle” systems and the rheological behaviour of the mixture is related to the inter-particle interactions. The concept of capillary cohesion in wet granular materials, which describes the interaction between two particles connected by a liquid bridge, is considered the first step in the investigations. The effect of the wettability of the particles on the force-distance relation of two particles connected by a liquid bridge is studied. Static and/or quasi-static situations are in focus, i.e. where the cohesion dominates over other effects generated by the liquid, such as viscosity and lubrication. Tests were carried out using spherical stainless steel and glass particles and water was used as the liquid with a surface tension of ain=0.072 mN/mm. The contact angle between water and glass is about 15° while between water and stainless steel it is about 60°. It is found that the wettability of particles has a great influence on the force-distance relation of the interacting particles. Conclusion is drawn regarding the possibility to use the generated data as a basis for modelling the rheological behaviour of cement-based mixtures. [ABSTRACT FROM AUTHOR]

Thermal loading, especially in fire scenarios, challenges the safety and long-term durability of concrete structures. The resulting heat propagation within the structure is governed by the heat conduction equation, which can be difficult to solve analytically because of the nonlinearity related to the thermophysical properties of concrete. A semi-analytical approach for the transient nonlinear heat conduction problem in concrete structures was established in the present work. The nonlinearity related to the temperature-dependent thermal conductivity, mass density, and specific heat capacity of heated concrete was taken into consideration. A Taylor series approximate solution was first established within a small neighborhood, employing the Boltzmann transformation in combination with the mean value theorem. Thereafter, it was extended to the whole domain by utilizing the Bernstein polynomial. The semi-analytical approach was validated by comparing it with the numerical results of two independent Finite Element simulations of nonlinear heat conduction along concrete plates, subjected to either moderate or fierce thermal loading. Absolute values of the relative errors are smaller than 5 % . The validated semi-analytical approach was further applied to prediction of the temporal evolution of the temperature field of a scaled model of a subway station, subjected to fire disaster. The nonlinearities, related to the time-dependent surface temperature and the temperature-dependent thermophysical properties of concrete, were taken into consideration. The predictions agree well with the experimental measurements. The established semi-analytical approach exhibits good accuracy and stability, providing insight into the interaction between the thermophysical properties of concrete in the heat conduction process. [ABSTRACT FROM AUTHOR]

Metakaolin (MK) is a high-quality, reactive nanomaterial that holds promising potential for large-scale use in improving the sustainability of cement and concrete production. It can replace cement due to its pozzolanic reaction with calcium hydroxide and water to form cementitious compounds. Therefore, understanding the dissolution mechanism is crucial to fully comprehending its pozzolanic reactivity. In this study, we present an approach for computing the activation energies required for the dissolution of metakaolin (MK) silicate units at far-from-equilibrium conditions using the improved dimer method (IDM) and the transition-state theory (TST) within density functional theory (DFT). Four different models were prepared to calculate the activation energies required for breaking oxo-bridging bonds between silicate or aluminate units. Our results showed that the activation energy for breaking the oxo-bridging bond to a silicate neighbor is higher than that to an aluminate neighbor due to the ionic interaction. However, for complete silicate tetrahedra dissolution, a higher activation energy is required for breaking the oxo-bridging bond to the aluminate neighbor compared to the silicate neighbor. The findings provide methodology for missing input data to predict the mesoscopic dissolution rate, e.g., by the atomistic kinetic Monte Carlo (KMC) upscaling approach. [ABSTRACT FROM AUTHOR]

Donor lymphocyte infusion (DLI) results in complete cytogenetic remission (CCR) of relapsed chronic-phase chronic myeloid leukemia (CML-CP) after allogeneic stem cell transplantation (SCT) in up to 80% of patients. The main complication of DLI is graft-versus-host disease (GVHD). Decreasing the dose of DLI is associated with less GVHD but also with a longer interval between treatment and CCR. We postulated that combining α-interferon (α-IFN) with DLI would enable us to decrease the dose of DLI, thereby limiting GVHD, and at the same time to decrease the interval between DLI and CCR for patients with either a hematologic or cytogenetic relapse. For molecular relapses, we hypothesized that because of a lower tumor load, very low doses of DLI without α-IFN could be an effective treatment. Two groups of CML-CP patients treated with DLI at a very low dose of 0.5 to 1.0 × 107 mononuclear cells per kilogram, containing 2 to 6 × 106 CD3+ T cells per kilogram, were analyzed: 13 patients with a cytogenetic or a hematologic relapse after allogeneic SCT (group A) were treated with additional α-IFN therapy at a dose of 3 × 106 U 5 d/wk, and 8 patients with a molecular relapse were treated without α-IFN (group B). Twelve patients from group A reached a CCR. The median interval between DLI and CCR was 7 weeks (range, 5–18 weeks) for group A. All patients with a CCR reached complete donor chimerism at a median of 10 weeks after DLI (range, 6–121 weeks). Eleven patients reached molecular remission at a median of 15 weeks after DLI (range, 8–34 weeks). In group B, all patients reached a molecular remission at a median of 14 weeks (range, 12–29 weeks). Five patients from group A developed acute GVHD grade II to IV and extensive chronic GVHD. In group B, 1 patient developed acute GVHD grade II to IV and subsequently developed extensive chronic GVHD. With a median follow-up of 62 months, 10 patients in group A are alive and in continuous CCR. One patient had a molecular relapse, for which she successfully received additional DLI; another patient reached molecular remission only after 5 doses of DLI. Two patients from group A died of a gram-negative sepsis, and 1 died of an acute myocardial infection. In group B, all patients are alive and in molecular remission with a median follow-up of 20 months. One patient’s disease progressed but was successfully treated with DLI plus α-IFN. In conclusion, very-low-dose DLI in combination with α-IFN as treatment for cytogenetic or hematologic relapses of CML-CP after allogeneic SCT reduced the interval to obtain a CCR with acceptable GVHD when compared with the literature. Patients with a CCR also reached complete donor chimerism and complete molecular remissions. For patients with a molecular relapse, very-low-dose DLI alone is sufficient to induce molecular remissions in most patients and is associated with limited GVHD. [Copyright &y& Elsevier]

The design of procedural and object-oriented programming languages is considered with respect to how easily programs written in those languages can be formally manipulated. Current procedural languages such as Pascal, Modula-2, and Ada generally support such program manipulations, except for some annoying anomalies and special cases. Three main areas of language design are identified as being of concern from a manipulation viewpoint—namely, the interface between concrete and abstract syntax, the relationship between the abstract syntax and static semantics (naming, scoping, and typing), and the ability to express basic transformations (folding and unfolding). Design principles are suggested so that problems identified for current languages can be avoided in the future. [ABSTRACT FROM AUTHOR]

Thermal energy storage using phase change materials (PCMs) is a promising technology for improving the thermal performance of buildings and reducing their energy consumption. However, the effectiveness of passive PCMs in buildings depends on their optimal design regarding the building typology and typical climate conditions. Within this context, the present contribution introduces a novel multiobjective computational method to optimize the thermophysical properties of cementitious building panels enhanced with a microencapsulated PCM (MPCM). To achieve this, a parametric model for PCM-based cementitious composites is developed in EnergyPlus, considering as design variables the melting temperature of PCMs and the thickness and thermal conductivity of the panel. A multiobjective genetic algorithm is dynamically coupled with the building energy model to find the best trade-off between annual heating and cooling loads. The optimization results obtained for a case study building in Sofia (Bulgaria-EU) reveal that the annual heating and cooling loads have contradictory performances regarding the thermophysical properties studied. A thick MPCM-enhanced panel with a melting temperature of 22 ° C is needed to reduce the heating loads, while a thin panel with a melting temperature of 27 ° C is required to mitigate the cooling loads. Using these designs, the annual heating and cooling loads decrease by 23% and 3%, respectively. Moreover, up to 12.4% cooling load reduction is reached if the thermal conductivity of the panels is increased. Therefore, it is also concluded that the thermal conductivity of the cement-based panels can significantly influence the effectiveness of MPCMs in buildings. [ABSTRACT FROM AUTHOR]

[Display omitted] • Stoichiometric model combines kinetics of pozzolanic metakaolin reactions with long-term transformation processes. • Primary pozzolanic metakaolin reactions are divided into C 4 AH 13 and C 2 ASH 8 contributions. • Activation energy for the main (C 2 ASH 8) pozzolanic metakaolin reaction is determined as 84 kJ/mol. • KOH accelerates reaction processes and reduces the activation energy of the pozzolanic metakaolin reaction to 69 kJ/mol. In the pursue of environmentally-friendly binders for the construction industry, metakaolin (MK) has emerged as promising material, with its hardening performance primarily driven by pozzolanic reactions. However, in systems containing MK and calcium hydroxide (CH), transformation reactions from metastable to stable phases, particularly in excessive CH conditions, can adversely affect material properties. To anticipate these processes, this study introduces a stoichiometry-based reaction modeling approach for pozzolanic MK reactions, encompassing both short-term kinetics and long-term transformation processes. The primary pozzolanic reactions of MK are briefly outlined, highlighting two sequential, partially overlapping reactions forming C 4 AH 13 and C 2 ASH 8. Short-term reaction kinetics are modeled using isothermal calorimetry measurements and deconvoluting the two reaction peaks. The model is in good agreement with experimental quantitative X–ray diffraction (qXRD), thermogravimetric analysis (TGA) and helium pycnometer (density, i.e. solid volume) results. Model limitations are discussed based on qualitative scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM/EDX) analysis. Leveraging the proposed model, the temperature dependency of pozzolanic MK reactions is analyzed, revealing an activation energy for the primary reaction of 84 kJ/mol. The model is intended to lay a foundation for designing innovative binder systems based on metakaolin, while paving the way for sustainable construction in the future. [ABSTRACT FROM AUTHOR]

Background: The aim of this study was to gain insight into the experience of time of terminal patients with cancer. Experience of time is relevant in palliative care in both policy and practice. On a policy level, the Quality Adjusted Life Year (QALY), the most used outcome measure for cost-effectiveness analysis in healthcare, assumes time to be a linear and additive variable, which is one of the reasons that its applicability in palliative care is questioned. On a practice level, a better understanding of the experience of time of patients with limited time left, could help to recognize if and how these patients can have a more meaningful use of time. The main focus of this study was to discover whether time perception of these patients in their last months of life had changed as compared to earlier periods of time in their lives in good physical health. The pace of time and time dominance (comparison of past, present and future) were investigated. Methods: In several hospices and palliative care units in the Netherlands, twelve semi-structured interviews were conducted with terminal patients with cancer. Results: Time perception at the end of life had changed for most participants. They all lived on a day-to-day basis in the terminal phase, independent of their way of life in the healthy phase. Furthermore, the experienced duration of a day turned out to be very different between patients, but also between days, depending on daily activities. Besides, for most patients for whom the future was the dominant period of time in the healthy phase, the dominant period of time in the terminal phase had become the past. Conclusions: Time perception of terminal patients with cancer differed from the time perception in their relatively healthy phase of life. This suggests that the LY part of the QALY is not comparable for all phases of life. [ABSTRACT FROM AUTHOR]

Geopolymers offer a potential alternative to ordinary Portland cement owing to their performance in mechanical and thermal properties, as well as environmental benefits stemming from a reduced carbon footprint. This paper endeavors to build upon prior atomistic computational work delving deeper into the intricate relationship between pH levels and the resulting material's properties, including pore size distribution, geopolymer nucleate cluster dimensions, total system energy, and monomer poly-condensation behavior. Coarse-grained Monte Carlo (CGMC) simulation inputs include tetrahedral geometry and binding energy parameters derived from DFT simulations for aluminate and silicate monomers. Elevated pH values may can alter reactivity and phase stability, or, in the structural concrete application, may passivate the embedded steel reinforcement. Thus, we examine the effects of pH values set at 11, 12, and 13 (based on silicate speciation chemistry), investigating their respective contributions to the nucleation of geopolymers. To simulate a larger system to obtain representative results, we propose the numerical implementation of an Octree cell. Finally, we further digitize the resulting expanded structure to ascertain pore size distribution, facilitating a comparative analysis. The novelty of this study is underscored by its expansion in both system size, more accurate monomer representation, and pH range when compared to previous CGMC simulation approaches. The results unveil a discernible correlation between the number of clusters and pores under specific pH levels. This links geopolymerization mechanisms under varying pH conditions to the resulting chemical properties and final structural state. [ABSTRACT FROM AUTHOR]

Background: The protozoan Toxoplasma gondii is the source of zoonosis toxoplasmosis and causes public health problems throughout the world. Environmental contamination by oocysts excreted by cats as definitive hosts affects the spread of this disease. Wild rats as rodents can be used as an indicator of environmental contamination by oocysts, considering that rats have a habit of living in dirty environments and can be infected by oocysts from the environment. Aim: This study aims to detect toxoplasmosis from tissue cysts and serological tests in wild rats as an indicator of environmental contamination in Surabaya. Methods: A total of 100 wild rats collected from Surabaya were collected in five areas (West, East, Central, North, and South of Surabaya) obtained from three trapping locations: housing, dense settlements, and markets. All samples were examined microscopically for parasitological tests through the brain tissue samples, and the serum was examined using the toxoplasma modified agglutination test to detect the presence of IgG and Immunoglobulin M (IgM). Results: This research used 100 wild rat samples, 77 Rattus tanezumi and 33 Rattus norvegicus, with evidence of 31% in serology and active infection with 19% tissue cyst. The results showed that the seroprevalence of T. gondii in wild rats was 31% (30% for IgG and 1% for IgM). Tissue cysts in the rat brain samples tested were 19% (19/100). The IgG prevalence rate in female rats was 25% (8/32), while for males, it was 32.3% (22/68). The highest seropositive IgG from densely populated settlements was 50%, markets were 25.8%, and housing was 12.1%. The highest seropositive IgM from densely populated settlements was 2.8%. Population density and the presence of cats are factors supporting the high seropositive rate at the trapping location. Conclusion: This study revealed that there has been toxoplasmosis contamination in Surabaya with evidence of 31% in serology and active infection with 19% tissue cyst. It is necessary for controlling with surveillance in cats to prevent transmission in humans. [ABSTRACT FROM AUTHOR]

The water–cement/binder ratio and the admixture of water-reducing agents strongly affect the rheological properties of cement pastes. This study develops mathematical models to predict the apparent viscosity of cement pastes with varying water-cement/binder ratios and polycarboxylate-based superplasticizer content by introducing the power law shear stress-shear strain relation of non-Newtonian fluids into the Navier–Stokes motion equations. The developed models are compared with the results of rheological experiments and verified for their accuracy in simulating the apparent viscosity of cement pastes. These models provide insight into the rheological behaviour of cement pastes and could have practical applications in the construction industry. [ABSTRACT FROM AUTHOR]

[Display omitted] • The oxide composition designated as metakaolin to calcium hydroxide ratio determines C-A-S-H composition and time dependent (trans)formation reactions. • Stratlingite destabilizes in the presence of calcium hydroxide and transforms to more stable hydrogarnet phases. • Sulfate addition leads to rapid ettringite formation, that may transform to monosulfoaluminate and later to hydrogarnet. • Carbonates stabilize ettringite and favor formation of carboaluminates, which may decompose at later curing ages. • Enhanced pozzolanic metakaolin reactivity modeling for low-carbon binder design requires improved understanding of structure-related dissolution kinetics. Metakaolin (MK) has emerged as a highly promising supplementary material in low carbon binders for the construction industry. In wide range of applications, from lime to cement–based materials, its hardening performance relies on the pozzolanic reactivity between MK and calcium hydroxide (CH), resulting in the formation of diverse calcium-aluminate/silicate hydrates. The reaction sequence is affected by specific conditions dictated by the binder system employed in various applications. To advance the design of binders that reduce the carbon emissions, a systematical review on MK-based reactions is crucial. This review encompasses a broad range of MK/CH ratios and examines the effect of alkali hydroxides, carbonates and sulfates. The focus is on the formation and stability of pozzolanic hydrate phases over time and under different curing temperatures. Additionally, the review addresses the characteristics that directly affect MK reactivity, such as the (calcined) clay structure and the dissolution of the reactants. The systematic findings shed light on the hydrate phase assemblage, enabling a better understanding of the reaction mechanisms in complex systems, like MK cementitious blends. The results of this review serve as a valuable foundation for the development of novel "low-carbon" binder designs and compositions for both cementitious and lime-based binders. [ABSTRACT FROM AUTHOR]

This work presents a 3D off-lattice coarse-grained Monte Carlo (CGMC) approach to simulate the nucleation of alkaline aluminosilicate gels, their nanostructure particle size, and their pore size distribution. In this model, four monomer species are coarse-grained with different particle sizes. The novelty is extending the previous on-lattice approach from White et al. (2012 and 2020) by implementing a full off-lattice numerical implementation to consider tetrahedral geometrical constraints when aggregating the particles into clusters. Aggregation of the dissolved silicate and aluminate monomers was simulated until reaching the equilibrium condition of 16.46% and 17.04% in particle number, respectively. The cluster size formation was analyzed as a function of iteration step evolution. The obtained equilibrated nano-structure was digitized to obtain the pore size distribution and this was compared with the on-lattice CGMC and measurement results from White et al. The observed difference highlighted the importance of the developed off-lattice CGMC approach to better describe the nanostructure of aluminosilicate gels. [ABSTRACT FROM AUTHOR]

• A study is performed to find the material setup that maximizes the efficiency of a solar collector. • Numerical simulations along a Typical Meteorological Year in different locations are performed. • Amount, distribution, and melting temperature of Phase Change Materials are important factors. • A smart inclusion of Phase Change Materials improves the performance of massive solar collectors. A cement-based device that can meet, partially or completely, the heating loads of a building by absorbing the solar radiation and converting it into thermal energy can be defined as a Massive Solar-Thermal Collector. The absorbing material for the incoming radiation is made of a cementitious composite, generally concrete, and flowing water inside tubes acts as a heat transfer medium. For an optimized performance, during periods of solar radiation, the device has to efficiently conduct the heat flow from the absorbing surface of the collector and transfer this heat energy to the water. Then, when the radiation is reduced or became null, the device should retain as much as possible the heat energy, reducing the heat that is escaping the collector and consequently the losses to the surrounding environment. In this work, by performing a parametric analysis, different absorbing materials are tested with the objective of finding the best configuration that maximizes the energy efficiency of the collector. Cementitious materials, in combination with Phase Change Materials with distinct melting (and solidification) temperatures, are selected as candidate absorbing materials. The weather variables of an entire year and for two different locations are considered to evaluate the behavior of these devices in opposite climates. After numerical simulations, in where an enthalpy-based finite element formulation is used to solve the physical problem, the obtained results allow to conclude that the inclusion of Phase Change Materials within the absorber material of the collectors, if it is done in a correct way, can improve the energy performance of these devices. In this study, 34 °C and 53 °C are chosen as the most appropriated melting temperatures, which conduct to considerable improvements in the achieved performances, and in both warm and cold climates. [ABSTRACT FROM AUTHOR]

Concrete structures are increasingly becoming exposed to organic acid attack conditions, such as those found in agriculture and food-related industries. This paper aims to experimentally verify the thermodynamic modeling of cement pastes under acetic acid attack. For this, a modeling approach implemented in IPHREEQC via Matlab is described, and results are compared with measured pH and compositions of equilibrated solutions (MP-AES) as well as unreacted/precipitated solids (XRF, XRD and STA) for a wide range of acid concentrations. The 11% replacement of cement by silica fume (SF) led to a 60 or 70% reduction (measured or modeled, respectively) of Portlandite content in the hardened cement paste due to the pozzolanic reaction resulting in higher content of CSH phases, which has effects on the progression of dissolution processes and a resulting pH with increased acid concentrations. Considering that no fitting parameter was used, the model predictions showed good agreement with measured values of pH, dissolved ion concentrations and composition of the remaining (degraded) solids overall. The discrepancies here were more pronounced at very high acid concentrations (equilibrium pH < ~4), i.e., after the full dissolution of hydrate phases due to limitations in the model used to describe Al-, Si- and Fe-gel phases and/or identified experimental challenges in precipitation of calcium and aluminum acetate hydrates. [ABSTRACT FROM AUTHOR]

International project PoroPCM involves partners from Germany, Czech Republic, Spain and Japan with the objective to develop new multifunctional Phase Change Materials modified porous cementitious nanocomposite (PoroPCM). Such material can be utilized for storing heat energy in the insulation layer of buildings compared to commonly used insulation materials since the phase change increases heat capacity. This enhanced feature reduces the amount of energy necessary for running the heating/cooling system. For the testing of the newly developed phase change cementitious composite a demonstration wall will be developed and tested for its thermal as well as mechanical performance. The topic of the paper is the description of the properties of the new phase change cementitious nanocomposite. The main emphasis of the paper is the description of the demonstration wall behaviour under typical environmental conditions. The wall design is supported by numerical simulation of the wall physical parameters. The numerical modelling involves the definition of suitable numerical models for the simulation of the thermal properties of the new phase change nanocomposite. The numerical model is then used to demonstrate the performance of the wall layer design. The presented pilot results show efficiency increase of the insulation material in the range 15-70 %. Also modelling of wind resistance of the layered structure is included. The developed wall design and PoroPCM material will be tested and verified by a large scale test in the final year of the project. [ABSTRACT FROM AUTHOR]

Cement clinkers containing mainly belite (β-C2S as a model crystal), replacing alite, offer a promising solution for the development of environmentally friendly solutions to reduce the high level of CO2 emissions in the production of Portland cement. However, the much lower reactivity of belite compared to alite limits the widespread use of belite cements. Therefore, this work presents a fundamental atomistic computational approach for comprehending and quantifying the mesoscopic forward dissolution rate of β-C2S, applied to two reactive crystal facets of (100) and ( 1 ¯ 00 ). For this, an atomistic kinetic Monte Carlo (KMC) upscaling approach for cement clinker was developed. It was based on the calculated activation energies (ΔG*) under far-from-equilibrium conditions obtained by a molecular dynamic simulation using the combined approach of ReaxFF and metadynamics, as described in the Part 1 paper in this Special Issue. Thus, the individual atomistic dissolution rates were used as input parameters for implementing the KMC upscaling approach coded in MATLAB to study the dissolution time and morphology changes at the mesoscopic scale. Four different cases and 21 event scenarios were considered for the dissolution of calcium atoms (Ca) and silicate monomers. For this purpose, the (100) and ( 1 ¯ 00 ) facets of a β-C2S crystal were considered using periodic boundary conditions (PBCs). In order to demonstrate the statistical nature of the KMC approach, 40 numerical realizations were presented. The major findings showed a striking layer-by-layer dissolution mechanism in the case of an ideal crystal, where the total dissolution rate was limited by the much slower dissolution of the silicate monomer compared to Ca. The introduction of crystal defects, namely cutting the edges at two crystal boundaries, increased the overall average dissolution rate by a factor of 519. [ABSTRACT FROM AUTHOR]

A major concern in the modern cement industry is considering how to minimize the CO2 footprint. Thus, cements based on belite, an impure clinker mineral (CaO)2SiO2 (C2S in cement chemistry notation), which forms at lower temperatures, is a promising solution to develop eco-efficient and sustainable cement-based materials, used in enormous quantities. The slow reactivity of belite plays a critical role, but the dissolution mechanisms and kinetic rates at the atomistic scale are not known completely yet. This work aims to understand the dissolution behavior of different facets of β-C2S providing missing input data and an upscaling modeling approach to connect the atomistic scale to the sub-micro scale. First, a combined ReaxFF and metadynamics-based molecular dynamic approach are applied to compute the atomistic forward reaction rates (RD) of calcium (Ca) and silicate species of (100) facet of β-C2S considering the influence of crystal facets and crystal defects. To minimize the huge number of atomistic events possibilities, a generalized approach is proposed, based on the systematic removal of nearest neighbors' crystal sites. This enables us to tabulate data on the forward reaction rates of most important atomistic scenarios, which are needed as input parameters to implement the Kinetic Monte Carlo (KMC) computational upscaling approach. The reason for the higher reactivity of the (100) facet compared to the (010) is explained. [ABSTRACT FROM AUTHOR]

Introduction: Leukolysis-related pseudohyperkalemia due to preanalytical procedures may lead to erroneous (or absence of) treatment based on an invalid lab test result. We aimed to obtain a leukocyte threshold above which leukolysis-related pseudohyperkalemia becomes clinical relevant. Secondly, temporal dynamics of treatment-induced leukocyte decrease were studied to allow tailored implementation of laboratory information system (LIS) decision rules based on the leukocyte threshold to avoid leukolysis-related pseudohyperkalemia. Materials and methods: Potassium results of AU5811 routine chemistry (Beckman Coulter, Brea, California, USA) and iStat point of care (POC) (Abbott Diagnostics, Chicago, Illinois, USA) analysers were compared, the latter method being insensitive to leukolysis caused by pre-analytical procedures. Potassium results were combined with leukocyte counts obtained using a Cell-Dyn Sapphire haematology analyser (Abbott Diagnostics, Santa Clara, California, USA), resulting in 132 unique data triplets. Regression analysis was performed to establish a leukocyte threshold. The Reference Change Value (√2 x Z x √(CVa 2 + CVi 2)) was used to calculate maximum allowable difference between routine analyser and POC potassium results (deltamax + 0.58 mmol/L). Temporal analysis on the treatment-induced leukocyte decrease was performed by plotting leukocyte counts in time for all patients above the threshold leukocyte count (N = 41). Results: Established leukocyte threshold was 63 x109/L. Temporal analysis showed leukocyte counts below the threshold within 8 days of treatment for all patients. Conclusions: Based on performed analyses we were able to implement LIS decision rules to reduce pseudohyperkalemia due to preanalytical procedures. This implementation can contribute to a reduction in erroneous (or absence of) treatments in the clinic. [ABSTRACT FROM AUTHOR]

This study investigates the effects of carbon nanomaterials (CN), specifically nanohorns (CNHs) and nanotubes (MWCNTs), on geopolymer carbon nanocomposites (GCN). The research investigates 0.2%, 0.5% and 1.0% of CN and two curing conditions to understand their impact on the microstructure, morphology, and performance of GCN. Analytical techniques such as MIP, TGA-DTA, FTIR, Raman, SEM, and EDX are utilized to analyze the nanoadditives in alkali-silicate suspensions, fresh and hardened GCN. Ultrasonication is important for achieving better dispersion of MWCNTs, while CNH disperses more easily. Both MWCNTs and CNHs enhance flexural strength by up to around 58% and 44%, respectively, and reduce crack formation compared to the pristine geopolymer. Hydrothermal curing, despite leading to higher porosity, improves flexural strength due to increased geopolymerisation. The formation of a cross-polymerized network with oxo bonds and the release of water during the process contribute to increased strength and porosity, respectively. • Exploring carbon nanohorns (CNH) and multi-walled carbon nanotubes (MWCNT) as additives in geopolymers. • Highest flexural strength achieved with 0.5% MWCNTs at 60 °C curing. • Curing at 60 °C (vs. 20 °C) enhances the geopolymer network reticulation and CN-matrix interface. • Hydrothermal curing at 60 °C (vs. 20 °C) increases porosity but improves flexural strength. • Improvements through enhanced geopolymerisation and reduced bound water content. [ABSTRACT FROM AUTHOR]

The reactivity of supplementary cementitious materials (SCMs) is a key issue in the sustainability of cement-based materials. In this study, the effect of drying with isopropanol and acetone as well as the interpretation of thermogravimetric data on the results of an R3 test for evaluation of the SCM pozzolanic reaction were investigated. R3 samples consisting of calcium hydroxide, potassium hydroxide, potassium sulphate, water, and SCM were prepared. Besides silica fume, three different types of calcined clays were investigated as SCMs. These were a relatively pure metakaolin, a quartz-rich metakaolin, and a mixed calcined clay, where the amount of other types of clays was two times higher than the kaolinite content. Thermogravimetric analysis (TGA) was carried out on seven-day-old samples dried with isopropanol and acetone to stop the reaction processes. Additional calorimetric measurement of the R3 samples was carried out for evaluation of the reaction kinetics. Results show that drying with isopropanol is more suitable for analysis of R3 samples compared to acetone. The use of acetone results in increased carbonation and TGA mass losses until 40 (isothermal drying for 30 min) and 105 °C (ramp heating), indicating that parts of the acetone remain in the sample, causing problems in the interpretation of TGA data. A mass balance approach was proposed to calculate calcium hydroxide consumption from TGA data, while also considering the amount of carbonates in the sample and TGA data corrections of original SCMs. With this approach, an improvement of the linear correlation of TGA results and heat release from calorimetric measurement was achieved. [ABSTRACT FROM AUTHOR]

Technologies based on phase change materials (PCMs) are promising solutions to reduce energy consumption in buildings and related greenhouse gas emissions. However, the performance of passive PCMs in buildings is highly dependent on the melting temperatures employed, as well as the climate where the building is located. Therefore, the present contribution describes an optimization-based method to design passive latent energy storage in buildings by using PCMs with different melting temperatures. To achieve this goal, a multi-objective genetic algorithm is coupled with the building energy models developed in EnergyPlus to find the best trade-off between annual heating and cooling loads. A small office is chosen as a case study to evaluate the energy performance of the buildings incorporating the proposed PCM approach. Three different PCM layers are added to the ceilings and the external and internal walls of the building, and their parametric models are developed in EnergyPlus to optimize the melting temperature and thickness of each PCM layer simultaneously. Moreover, a method to select climate-representative locations according to the ASHRAE 169-2020 climate classification and within the WMO Region VI (Europe) is proposed and applied, resulting in eight well-representative locations. An optimization-based design is carried out for each selected location and the performances of the optimized building designs are systematically compared to the ones of the baseline models. The optimization results achieved show that regardless of the climate zone analyzed, using several PCMs with different melting temperatures instead of a single one, is preferred. Moreover, the best performance of PCMs is attained in climate zones where both the heating and cooling loads are present. Thus, the highest saving regarding the annual total loads of 11.7% is achieved in zone 5A (Cold), while the lowest one of 2.3% is obtained in zone 1B (Very hot). [Display omitted] • Using PCMs with different melting temperatures in buildings is proposed. • A multi-objective optimization method to design the PCMs' properties is introduced. • Eight climate-representative locations in the WMO Region VI (Europe) are selected. • PCMs with different melting temperatures instead of a single one is preferred. • The best performance of PCMs is attained in climates where both loads are present. [ABSTRACT FROM AUTHOR]

Portlandite, as a most soluble cement hydration reaction product, affects mechanical and durability properties of cementitious materials. In the present work, an atomistic kinetic Monte Carlo (KMC) upscaling approach is implemented in MATLAB code in order to investigate the dissolution time and morphology changes of a hexagonal platelet portlandite crystal. First, the atomistic rate constants of individual Ca dissolution events are computed by a transition state theory equation based on inputs of the computed activation energies (ΔG*) obtained through the metadynamics computational method (Part 1 of paper). Four different facets (100 or 1 ¯ 00 , 010 or 0 1 ¯ 0, 1 ¯ 10 or 1 1 ¯ 0 , and 001 or 00 1 ¯ ) are considered, resulting in a total of 16 different atomistic event scenarios. Results of the upscaled KMC simulations demonstrate that dissolution process initially takes place from edges, sides, and facets of 010 or 0 1 ¯ 0 of the crystal morphology. The steady-state dissolution rate for the most reactive facets (010 or 0 1 ¯ 0 ) was computed to be 1.0443 mol/(s cm2); however, 0.0032 mol/(s cm2) for 1 ¯ 10 or 1 1 ¯ 0 , 2.672 × 10−7 mol/(s cm2) for 001 or 00 1 ¯ , and 0.31 × 10−16 mol/(s cm2) for 100 or 1 ¯ 00 were represented in a decreasing order for less reactive facets. Obtained upscaled dissolution rates between each facet resulted in a huge (16 orders of magnitude) difference, reflecting the importance of crystallographic orientation of the exposed facets. [ABSTRACT FROM AUTHOR]

The current contribution proposes a multi-scale bridging modeling approach for the dissolution of crystals to connect the atomistic scale to the (sub-) micro-scale. This is demonstrated in the example of dissolution of portlandite, as a relatively simple benchmarking example for cementitious materials. Moreover, dissolution kinetics is also important for other industrial processes, e.g., acid gas absorption and pH control. In this work, the biased molecular dynamics (metadynamics) coupled with reactive force field is employed to calculate the reaction path as a free energy surface of calcium dissolution at 298 K in water from the different crystal facets of portlandite. It is also explained why the reactivity of the (010), (100), and (1 1 ¯ 0) crystal facet is higher compared to the (001) facet. In addition, the influence of neighboring Ca crystal sites arrangements on the atomistic dissolution rates is explained as necessary scenarios for the upscaling. The calculated rate constants of all atomistic reaction scenarios provided an input catalog ready to be used in an upscaling kinetic Monte Carlo (KMC) approach. [ABSTRACT FROM AUTHOR]

This study aims to increase the pozzolanic reactivity of metakaolin (MK) in Portland cement (PC) blends by adding additional calcium hydroxide (CH_add) to the initial mixture. Cement paste samples were prepared with PC, MK and water with a water-to-binder ratio of 0.6. Cement replacement ratios were chosen from 5 to 40 wt.% MK. For higher replacement ratios, i.e., 20, 30 and 40 wt.% MK, CH_add was included in the mixture. CH_add-to-MK ratios of 0.1, 0.25 and 0.5 were investigated. Thermogravimetric analysis (TGA) was carried out to study the pozzolanic reactivity after 1, 7, 28 and 56 days of hydration. A modified mass balance approach was used to normalize thermogravimetric data and to calculate the calcium hydroxide (CH) consumption of samples with CH_add. Results showed that, without CH_add, a replacement ratio of 30 wt.% or higher results in the complete consumption of CH after 28 days at the latest. In these samples, the pozzolanic reaction of MK turned out to be restricted by the amount of CH available from the cement hydration. The increased amount of CH in the samples with CH_add resulted in an enhanced pozzolanic reaction of MK as confirmed by CH consumption measurements from TGA. [ABSTRACT FROM AUTHOR]

Subunit D of multisubunit RNA polymerase from many species of archaea is predicted to bind one to two iron-sulfur (Fe-S) clusters, the function of which is unknown. A survey of encoded subunit D in the genomes of sequenced archaea revealed six distinct groups based on the number of complete or partial [4Fe- 4S] cluster motifs within domain 3. Only subunitDfrom strictly anaerobic archaea, including all members of the Methanosarcinales, are predicted to bind two [4Fe-4S] clusters. We report herein the purification and characterization of Methanosarcina acetivorans subunit D in complex with subunit L. Expression of subunit D and subunit L in Escherichia coli resulted in the purification of a D-L heterodimer with only partial [4Fe-4S] cluster content. Reconstitution in vitro with iron and sulfide revealed that the M. acetivorans D-L heterodimer is capable of binding two redox-active [4Fe-4S] clusters. M. acetivorans subunit D deleted of domain 3 (DΔD3) was still capable of co-purifying with subunit L but was devoid of [4Fe-4S] clusters. Affinity purification of subunit D or subunit DΔD3 from M. acetivorans resulted in the co-purification of endogenous subunit L with each tagged subunit D. Overall, these results suggest that domain 3 of subunit D is required for [4Fe-4S] cluster binding, but the [4Fe-4S] clusters and domain 3 are not required for the formation of the D-L heterodimer. However, exposure of two [4Fe-4S] cluster-containing D-L heterodimer to oxygen resulted in loss of the [4Fe-4S] clusters and subsequent protein aggregation, indicating that the [4Fe-4S] clusters influence the stability of the D-L heterodimer and therefore have the potential to regulate the assembly and/or activity of RNA polymerase in an oxidant- dependent manner. [ABSTRACT FROM AUTHOR]

This work proposes a numerical procedure to simulate and optimize the thermal response of a multilayered wallboard system for building envelopes, where each layer can be possibly made of Phase Change Materials (PCM)-based composites to take advantage of their Thermal-Energy Storage (TES) capacity. The simulation step consists in solving the transient heat conduction equation across the whole wallboard using the enthalpy-based finite element method. The weather is described in detail by the Typical Meteorological Year (TMY) of the building location. Taking the TMY as well as the wall azimuth as inputs, EnergyPlusTM is used to define the convective boundary conditions at the external surface of the wall. For each layer, the material is chosen from a predefined vade mecum, including several PCM-based composites developed at the Institut für Werkstoffe im Bauwesen of TU Darmstadt together with standard insulating materials (i.e., EPS or Rockwool). Finally, the optimization step consists in using genetic algorithms to determine the stacking sequence of materials across the wallboard to minimize the undesired heat loads. The current simulation-based optimization procedure is applied to the design of envelopes for minimal undesired heat losses and gains in two locations with considerably different weather conditions, viz. Sauce Viejo in Argentina and Frankfurt in Germany. In general, for each location and all the considered orientations (north, east, south and west), optimal results consist of EPS walls containing a thin layer made of the PCM-based composite with highest TES capacity, placed near the middle of the wall and closer to the internal surface. [ABSTRACT FROM AUTHOR]