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Cementitious materials have potential for infrastructure development in low-temperature marine environments, including in seawater at high latitudes and in deep-sea environments (water depths of >1000 m). Although the marine deterioration of cementitious materials has been widely investigated, the influence of seawater temperature has not been elucidated. In this study, to determine the effects of low-temperature seawater on the durability of cementitious materials, cement paste specimens were immersed in a seawater tank at room temperature and 2 °C for 433 days. The specimen immersed in low-temperature seawater exhibited significant deterioration with a partially collapsed surface, whereas the specimen immersed in room-temperature seawater maintained its original shape. Following low-temperature immersion, Ca dissolution was more pronounced and dissolved portlandite, decalcified calcium (alumino)silicate hydrate (C–(A-)S–H), magnesium (alumino)silicate hydrate (M–(A-)S–H), and thaumasite were observed on the collapsed surface. Such significant deterioration can be attributed to the increased solubility of portlandite under low-temperature conditions, which could promote Ca dissolution and subsequently lead to C–(A-)S–H decalcification and the formation of M–(A-)S–H and thaumasite. These insights are expected to contribute to the successful construction and maintenance of cementitious structures in low-temperature seawater. [ABSTRACT FROM AUTHOR]

Designing catalysts is a challenging matter as catalysts are involved with various factors that impact synthesis, catalysts, reactor and reaction. In order to overcome these difficulties, catalysts informatics is proposed as an alternative way to design and understand catalysts. The underlying concept of catalysts informatics is to design the catalysts from trends and patterns found in catalysts data. Here, three key concepts are introduced: experimental catalysts database, knowledge extraction from catalyst data via data science, and a catalysts informatics platform. Methane oxidation is chosen as a prototype reaction for demonstrating various aspects of catalysts informatics. This work summarizes how catalysts informatics plays a role in catalyst design. The work covers big data generation via high throughput experiments, machine learning, catalysts network method, catalyst design from small data, catalysts informatics platform, and the future of catalysts informatics via ontology. Thus, the proposed catalysts informatics would help innovate how catalysts can be designed and understood. [ABSTRACT FROM AUTHOR]

The underwater fatigue behaviors of cementitious mortars are investigated with a focus on the mechanisms contributing to the deterioration of bridge foundations and possible countermeasures. This study analyzes the effects of water penetration during repetitive loading and unloading on the underwater fatigue lives of cementitious materials, highlighting the importance of considering dynamic water motion, in addition to the surface energy mechanism. Water penetration during underwater fatigue occurs even in water-saturated specimens, and water in- and egress within a few millimeters of the specimen surface can significantly reduce the fatigue life. This study proposes a novel approach using a water-dispersible polyurethane ether–Portland cement composite as a countermeasure to improve underwater fatigue resistance. Based on experimental analysis of fatigue in water and microstructural investigations of the composite, the presence of polyurethane compounds within the nano-to-micron-sized microstructures may mitigate water penetration and contribute to a corresponding increase in underwater fatigue life. [Display omitted] • Fatigue in water is understood based on dynamic water motion and surface energy. • Water motion at the specimen surface markedly reduced the fatigue life in water. • Reducing water contents of the specimen increased the fatigue life in water. • A polyurethane compound reduced water penetration into the cementitious material. • A polyurethane cement composite significantly improved underwater fatigue life. [ABSTRACT FROM AUTHOR]

The design of a cluster-assembled three dimensional crystal is performed through first principle calculations. In particular, Fe6 and Fe5A (A = B, C, N, F, or Cl) clusters are treated as a single atom and periodically placed in a body center cubic (BCC) unit cell. Calculations reveal that van der Waals forces play a major role between the clusters where exothermic binding energy is observed in Fe6 and Fe5A (A = B, C, N, or Cl) cluster-assembled BCC crystal. The magnetic moment of the designed cluster-assembled crystal is much higher than that of bulk iron where the magnetic moment is tunable upon the introduction of the dopants. In addition, the bandgap of cluster-assembled crystal is different from bulk Fe where Fe6, Fe5B, and Fe5C cluster-assembled BCC crystal have a large bandgap. One can thereby consider that the ability to tune the magnetic moment and bandgap is achievable in principle through the design of the cluster-assembled material as well as through the introduction of dopants. Thus, cluster-assembled crystal expands upon how a material can be designed and properties that are tailorable through controlling the structure and through the composition of the clusters. [ABSTRACT FROM AUTHOR]

A transfomer oil immersion cooling server is designed and constructed for machine learning applications and first principle calculations that are carried out for materials-related research. CPU, motherboard, random access memory, hard disk drive, solid state drive, graphic card, and the power supply unit are submerged into the transformer oil in order to cool the entire system. Benchmark tests reveal that overall performance is improved while performance times for multicore calculations are dramatically improved. Furthermore, calculation times for machine learning with large data sets and density functional theory calculations are shortened during single core calculations. Thus, a transformer oil immersion cooling server is proposed to be an alternative cooling system used for improving the performance of first principle calculations and machine learning. [ABSTRACT FROM AUTHOR]

In this study, we fabricated Cs 3 ScCl 6 crystals doped with different concentrations of Ce and investigated their luminescence properties. In both the photoluminescence (PL) and scintillation spectra, emission bands attributable to Ce3+ 5d–4f transition were observed. The PL temporal profiles revealed decay time constants of ~35 ns, which are typical values for Ce3+ 5d–4f transition. In the scintillation temporal profiles, two decay components were observed. The fast and slow components could be attributed to Ce3+ 5d–4f luminescence and self-trapped excitons (STEs) or a slow energy transfer from STEs to Ce3+, respectively. The maximum light yield was 9200 photons/MeV for a Ce concentration of 0.5 mol%. [ABSTRACT FROM AUTHOR]

• Deep-sea exposure tests revealed the advantages of CAC with high alumina content. • Hydrate disintegration and Cl ingress were mitigated in the hardened CAC. • Both high pressure and low temperature affected property changes in the CAC. • A two-component injection tool using the CAC was developed for in situ connection. • The first-ever in situ connection of precast members was successfully achieved. The deep sea is the last frontier on Earth for humankind. Previous studies indicated that the use of Portland cement (PC) in deep seas requires extreme caution as the binding phase forming the skeleton is unstable. Owing to its low solubility and high Cl-binding ability, hydrated calcium aluminate cement (CAC) may be one of the most durable binders for deep-sea applications; however, no experimental data and findings discussing its potential benefits are yet available. Therefore, investigating the changes in the physicochemical properties of hardened CAC under deep-sea conditions is of great importance. The results of deep-sea exposure tests revealed that the CAC specimen retained its original shape owing to limited hydrate disintegration and showed expansion. Cl ingress did not reach the specimen center, penetrating to a depth of only 13 mm, and S ingress was localized after 295 d of exposure because anions from seawater were intercalated with the interlayers of calcium aluminate hydrates. In terms of mitigating disintegration and ion penetration from seawater, CAC presented greater advantages for deep-sea use compared with PC. Seawater penetration under deep-sea conditions was more pronounced than that under ambient-pressure conditions because of the high hydraulic pressure, which increased water saturation in pores and enhanced Cl and S ingress. Cl and S penetration transformed calcium aluminate hydrates within the dense binding phase of aluminum hydroxide, exerting a crystallization pressure and leading to specimen expansion. This work is the first to report the successful in situ connection of precast members using CAC mortar. [ABSTRACT FROM AUTHOR]

Estimation of activation energies within heterogeneous catalytic reactions is performed using machine learning and catalysts dataset. In particular, descriptors for determining activation energy are revealed within the 788 activation energy dataset. With the implementation of machine learning and chosen descriptors, activation energy can be instantly predicted with over 90% accuracy during cross‐validation. Thus, rapid estimation of activation energies within heterogeneous catalytic reactions can be made achievable via machine learning, leading toward the acceleration of catalysts design and characterization. © 2018 Wiley Periodicals, Inc. Estimation of activation energies within heterogeneous catalytic reactions is performed using machine learning and catalysts dataset. With the implementation of machine learning and chosen descriptors, activation energy can be instantly predicted with over 90% accuracy during cross validation. [ABSTRACT FROM AUTHOR]

Abstract: Catalysts for oxidative coupling of methane (OCM) are explored using data science and 1868 OCM catalysts from literature data. Machine learning reveals the descriptors responsible for determining the C2 yield produced during the OCM reaction. Trained machine predicts 56 undiscovered catalysts with corresponding conditions for OCM reactions achieving a C2 yield over 30 %. First principle calculations are implemented to evaluate the predicted catalysts where the activation of CH4, CH3, and O2 are confirmed with the predicted catalysts for the OCM reaction. Thus, machine learning is proven to be an effective approach for discovering hidden catalysts and should accelerate the catalyst design process in general. [ABSTRACT FROM AUTHOR]

Hydrogenated Fe doped amorphous carbon is synthesized via mechanically alloying. XANES analysis suggests that Fe is considered to bond with either C or H atom where the first principle calculations reveals that two types of H-C bonding is confirmed. Weak H-C bond is observed near Fe atom while strong H-C bond is seen far from Fe atom. Electronic structure discovered that weak H-C bonding is induced by Fe atoms where Fe form ionic like bond with surrounding C, resulting in the weak H-C interaction. Thus, two different types of H-C bonding is confirmed within Fe doped amorphous carbon. [ABSTRACT FROM AUTHOR]

For a marine bivalve mollusk such as Pacific oyster Crassostrea gigas , the elimination of foreign particles via hemocyte phagocytosis plays an important role in host defense mechanisms. The hemocytes of C. gigas have a high phagocytic ability for baker's yeast ( Saccharomyces cerevisiae ) and its cell-wall product zymosan. C. gigas hemocytes might phagocytose yeast cells after binding to polysaccharides on the cell-wall surface, but it is unknown how and what kinds of polysaccharide molecules are recognized. We conducted experiments to determine differences in the phagocytic ability of C. gigas hemocytes against heat-killed yeast (HK yeast), zymosan and zymocel, which are similarly sized and shaped but differ in the polysaccharide composition of their particle surface. We found that both the agranulocytes and granulocytes exerted strong phagocytic ability on all tested particles. The phagocytic index (PI) of granulocytes for zymosan was 9.4 ± 1.7, which significantly differed with that for HK yeast and zymocel ( P < 0.05). To evaluate the PI for the three types of particles, and especially to understand the outcome of the much higher PI for zymosan, PI was gauged in increments of 5 (1–5, 6–10, 11–15, and ≥16), and the phagocytic frequencies were compared according to these increments. The results show that a markedly high PI of ≥16 was exhibited by 18.1% of granulocytes for zymosan, significantly higher than 1.7% and 3.9% shown for HK yeast and zymocel, respectively ( P < 0.05). These findings indicate that the relatively high PI for zymosan could not be attributed to a situation wherein all phagocytic hemocytes shared a high mean PI, but rather to the ability of some hemocytes to phagocytose a larger portion of zymosan. To determine whether the phagocytosis of these respective particles depended on the recognition of specific polysaccharide receptors on the hemocyte surface, C. gigas hemocytes were pretreated with soluble α-mannan or β-laminarin and then allowed to phagocytose the three types of the particles. The percentage of phagocytic cells of β-laminarin-treated granulocytes decreased significantly for zymosan and zymocel, but not for yeast. These results suggest that C. gigas might possess at least two types of hemocytes, and that one type of the hemocytes (granulocytes) is more active for phagocytosis. The granulocytes were found to have multiple subtypes with different phagocytic abilities and multiple phagocytic receptors. Some of the granulocyte subtypes revealed a much stronger phagocytic ability, depending on the presence of β-glucan receptors for phagocytosis. [ABSTRACT FROM AUTHOR]

A formal synthesis of tirandamycin B is described. The key intermediate is synthesized by Marshall allenyl zinc method, litiofuran coupling, and Achmatowicz reaction to construct the bicyclic core of tirandamycin B. [ABSTRACT FROM AUTHOR]

An octagonal allotrope of two dimensional boron nitride is explored through first principles calculations. Calculations show that two dimensional octagonal boron nitride can be formed with a binding energy comparable to two dimensional hexagonal boron nitride. In addition, two dimensional octagonal boron nitride is found to have a band gap smaller than two dimensional hexagonal boron nitride, suggesting the possibility of semiconductive attributes. Two dimensional octagonal boron nitride also has the ability to layer through physisorption. Defects present within two dimensional octagonal boron nitride also lead toward the introduction of a magnetic moment through the absence of boron atoms. The presence of defects is also found to render both hexagonal and octagonal boron nitrides reactive against hydrogen, where greater reactivity is seen in the presence of nitrogen. Thus, two dimensional octagonal boron nitride is confirmed with potential to tailor properties and reactivity through lattice shape and purposeful introduction of defects. [ABSTRACT FROM AUTHOR]

Key descriptors representing the desorption temperature of ammonia borane against hydrides and chlorides are investigated and applied to machine learning. The desorption temperature of ammonia borane with hydrides and chlorides is experimentally measured and a database is constructed. The database indicates a correlation between the desorption temperature and electronegativity. A support vector machine with selected descriptors from the database reveals the optimal amounts of CuCl2 and AgCl needed for decreasing the desorption temperature of ammonia borane. Prediction of the electronegativity that would achieve the desorption temperature is also revealed where the crystal structure is also found to be a key descriptor. Thus, electronegativity and crystal structures are revealed to be key descriptors that predict the desorption temperature of ammonia borane with a chemical compound. This would essentially lead towards finding the optimal amount of dopants and ideal dopants with a minimum number of experiments. [ABSTRACT FROM AUTHOR]

4‐OH and 5‐OH imidacloprids, important metabolites of neonicotinoid insecticides, were synthesised in 4 steps starting from S‐methylisothiourea sulfate. The structure of 4‐OH imidacloprid was determined by X‐ray crystallographic analysis. This is the first example of the synthesis of both metabolites independently. [ABSTRACT FROM AUTHOR]

Desired material synthesis and design can be directly predicted on the basis of first principle calculations and machine learning. Material big data is constructed based on density functional theory where every possible element combinations are considered and then used as training sets for support vector machines. The predicted material properties for common materials are successfully matched with experimental data. In addition, material combinations based on desired material properties are also able to be predicted. Thus, the proposed work flow becomes the bridge between the material database and designing materials. The approach enables efficient material mining from material big data and could potentially reveal undiscovered desired materials. This approach could also potentially enable targeted material mining from material big data, the unveiling of undiscovered desired materials, and the execution of targeted material synthesis in experiment. [ABSTRACT FROM AUTHOR]

The asymmetric total syntheses of tirandamycins A–D and tirandalydigin as well as the synthesis of the left-hand fragment of streptolydiginone and streptolydigin from a common intermediate are described. The comprehensive approach features the highly enantio- and diastereoselective assembly of the anti,anti,syn-stereotetrad unit which relies on a cinchona alkaloid-catalyzed asymmetric Morita–Baylis–Hillman reaction. [ABSTRACT FROM AUTHOR]

The effects of impurities of H, He, C, and N in α -Fe are investigated in terms of electronic structures using the density functional theory. Calculations reveal that H and He are stable at the T-site while C and N are stable at the O-site within α -Fe. The local strain field by H, He, C, and N in α -Fe causes structural elongation. Furthermore, the decrease of magnetic moment of Fe upon the introduction of C and N is found where the charge transfer is responsible. H, He, C, and N affect the electronic structure of α -Fe and change the fundamental physical properties of α -Fe. [ABSTRACT FROM AUTHOR]

The first asymmetric total synthesis of (−)-ophiodilactone A and (−)-ophiodilactone B, isolated from the ophiuroid (Ophiocoma scolopendrina), is reported. The key features of the synthesis include the highly stereocontrolled construction of the structurally congested γ-lactone/δ-lactone skeleton through an asymmetric epoxidation, diastereoselective iodolactonization, and intramolecular epoxide-opening with a carboxylic acid, and biomimetic radical cyclization of ophiodilactone A to ophiodilactone B. [ABSTRACT FROM AUTHOR]

The first asymmetric total synthesis of (−)-ophiodilactone A and (−)-ophiodilactone B, isolated from the ophiuroid (Ophiocoma scolopendrina), is reported. The key features of the synthesis include the highly stereocontrolled construction of the structurally congested γ-lactone/δ-lactone skeleton through an asymmetric epoxidation, diastereoselective iodolactonization, and intramolecular epoxide-opening with a carboxylic acid, and biomimetic radical cyclization of ophiodilactone A to ophiodilactone B. [ABSTRACT FROM AUTHOR]

Niobium-basedoxide nanoparticles have proven to be catalyticallyeffective toward hydrogenation of Mg where H2dissociationover the niobium-oxides is considered to be a crucial reaction step.However, the role of niobium oxides toward H2dissociationstill remains unclear as to what atomic configurations are responsiblefor the catalytic activity. H2dissociation over differentsurface planes of Nb, NbO, and Nb2O5as wellas small NbO clusters is performed by using a density functional theory.The calculations reveal that H2dissociation, adsorptionenergy, and the bond type between H and surfaces (clusters) dependon the atomic configurations of Nb and O. In particular, H2adsorption on NbO(111) is enhanced by O atoms without forming O–Hbond where the bond type of H and surface is found to be an electronpairing. Thus, NbO(111) could not only be a effective catalyst butalso potentially prevent the formation of MgO during the hydrogenationof Mg. The results should be helpful in developing and tailoring theefficient catalyst toward H2dissociation and hydrogenationof Mg. [ABSTRACT FROM AUTHOR]

Introduction: The excessive systemic inflammatory response caused by surgery has been associated with the development of major complications, such as postoperative confusion and acute respiratory distress syndrome. The serum IL-6 has been used as a predictor in the extent of surgical trauma. Several trials have reported that steroid administration reduced excessive systemic response. We investigated the systemic response caused by surgical trauma in patients with cervical laminoplasty and evaluated the influence of steroid administration on systemic response. Materials and methods: Thirty patients were included in this study. The patients were divided into three groups of ten each: preoperative steroid group, intraoperative steroid group, and non-steroid group. The same dose of steroid was administered to the patients in preoperative group and intraoperative group. Venous blood samples were taken at the following times: before surgery, at the end of surgery, 6 h after the surgery, the first, the third and the seventh day after the surgery. Outcome measures were serum IL-6, IL-10, C-reactive protein (CRP), white blood cells including neutrophil and lymphocyte counts. Results: The mean serum IL-6 levels on the first day in preoperative and intraoperative steroid groups were significantly lower than in control group. The serum IL-6 levels in preoperative steroid group were lower than the serum levels in the intraoperative steroid group from the end of surgery to the third day after surgery. The CRP levels in steroids groups were also lower than in control group on the third day. There were no significant differences in the postoperative neutrophil count between the three groups. There was no postoperative infectious complication or suture failure. Conclusions: This study shows that the preoperative administration of steroids modified the systemic inflammatory response caused by surgical trauma in patients with cervical laminoplasty. [ABSTRACT FROM AUTHOR]

To avoid the re-degradation of repaired regions and ensure the service lives of infrastructures, cementitious materials used for repair applications should possess excellent water penetration resistance. Organic polymers are widely used to enhance water resistance. In this study, the microstructural properties and water uptake of a cementitious material containing a newly developed water-dispersible polyurethane (PU) polymer were investigated. The results showed that the water uptake decreased significantly in the presence of PU. Microscopic observations and gas sorption isotherms indicated that submillimeter and capillary pores and the surfaces of calcium silicate hydrate were partially hydrophobized and/or blocked upon PU addition, which could contribute to the prevention of liquid water uptake. Nevertheless, based on a drying procedure performed prior to the water penetration tests, the specimens with and without PU exhibited similar water vapor uptakes owing to the eliminated difference in the volumes of their micro- and mesopores. [ABSTRACT FROM AUTHOR]

The interaction of H and Fe clusters of up to nine atoms were investigated within a density functional theory. Calculations indicate that one gas-phase Fe atom can absorb ten H atoms, an amount 2.5 times more than methane (CH4). The magnetic state of Fe atoms non-uniformly decrease by increasing the number of H. The bonding of Fe-H in FeH clusters consists of charge transfer and electron pairing. Thus, two types of bondings are involved. The bond mechanism is general in nature within transition metal clusters, bringing insight for the development of heterogeneous catalyst and hydrogen storage materials. [ABSTRACT FROM AUTHOR]

The effect of hydrogen in body-centered cubic iron is explored by using the density function theory. Hydrogen atoms increase the concentration of free electrons in the simulation cell and undergo bonding interaction with Fe atoms. Elastic interaction between hydrogen and screw dislocations was found, caused by the anisotropic strain components of the hydrogen atoms in the tetrahedral sites. The dependence of the hydrogen–screw dislocation interaction on hydrogen concentration is confirmed by repeated stress relaxation tests. [Copyright &y& Elsevier]

Abstract: The ground state structures and several isomers of osmium clusters of up to 14 atoms were obtained from the basin-hopping algorithm within a density functional theory. The small Os clusters favor cubic-based configurations which are similar to those found in Ru clusters. In contrast, Os clusters show much higher binding energy and stability than Ru clusters, which suggests that Os clusters have the potential to be better catalysts than Ru clusters. Magnetic property of small Os clusters also studied. These results provide an elementary understanding of small osmium clusters and provide a catalyst alternative to other group VIII clusters. [Copyright &y& Elsevier]

The total synthesis of (-)-englerin A, a potent and selective inhibitor of renal cancer cell lines, is described. The key feature includes the stereocontrolled construction of the cyclopentane structure by taking advantage of a base-promoted epoxynitrile cyclization. [ABSTRACT FROM AUTHOR]

Objective: To analyze cervical spondylotic myelopathy (CSM) predictive factors in patients with lumbar spinal stenosis (LSS). Methods: Two hundred thirty-seven patients who visited for low back pain, lower limb pain and/or lower limb numbness and who were diagnosed with LSS were enrolled in this study. The ratio of males to females was 117-120, and the mean age was 68.8 years (range 45-87 years). LSS and CSM were diagnosed by characteristic symptoms, physical findings and MRI. We examined gender, age, Torg-Pavlov ratio (TPR), spondylolisthesis or spondylosis, LSS symptom types and number of stenosis segments with LSS to clarify predictive factors for CSM. Results: There were 21 (8.86%) patients with coexistent CSM among 237 LSS patients. CSM morbidity was significantly more common among males compared with females. TPR was 0.71 ± 0.09 in the CSM patients and 0.81 ± 0.10 in the non-CSM patients. TPR of the CSM patients was significantly smaller than that of the non-CSM patients. We analyzed to determine the predictive factors of CSM and TPR was identified. The predictive value of TPR for CSM was 0.78. Conclusion: Torg-Pavlov ratio was the most important predictive factor of CSM in patients with LSS. [ABSTRACT FROM AUTHOR]

Background: The effectiveness of percutaneous vertebroplasty for osteoporotic vertebral pseudarthrosis with delayed-onset paraplegia has not been reported. We performed vertebroplasty for such patients and tried to investigate the effectiveness of this surgery. Methods: We studied 11 patients (2001-2007) treated with percutaneous vertebroplasty for osteoporotic vertebral pseudarthrosis with delayed-onset paraplegia. The mean age of the patients was 71.9 ± 5.2 years and the affected vertebrae were located in the thoracolumbar junction. The mean period between the onset of motor weakness and the day of the surgery was 9.5 ± 5.7 weeks. Vertebroplasty was performed by filling the intravertebral cleft with polymethylmethacrylate. The clinical course was estimated using the Denis pain scale, the Eastern Cooperative Oncology Group performance status scale and the modified Medical Research Council grade before the surgery, 0, 1, 3, 6 months and 1 year following the surgery, and at the latest follow-up visit. The instability angle and local kyphotic angle were evaluated with X-rays. Results: Significant improvements were observed in the pain scale in all patients, as they did not experience severe pain, and the performance status following the surgery. These conditions continued until the final clinical examination. Most patients had motor weakness, with a preoperative manual motor test score of 0-3, which gradually improved to 4-5 over the examination period. The stabilities of the affected vertebrae were confirmed on imaging at the final examination. Kyphotic changes were initially realigned, but a correction loss occurred in 7 of the 11 patients as a result of adjacent vertebral fractures. Increase in kyphosis following the surgery did not affect the muscle strength recovery. Bridging callus formations were observed around the affected vertebrae within 6 months in all cases. Conclusion: Percutaneous vertebroplasty for vertebral pseudarthrosis with delayed-onset paraplegia is effective for recovering muscle strength, improving performance status and relief from pain, despite local kyphosis. [ABSTRACT FROM AUTHOR]

Abstract: During slurry preparation, effects of certain phenomena on fluidity and hardening characteristics of cement-based grouts have been reported. Deterioration of fluidity and hardening will affect the slurry performance, quality of workmanship and result in subsequent structural defects. There has been little research conducted on the effects of mixing energy during slurry preparation which has focused on the reasons or mechanisms for changes in characteristic properties. This work describes and measures the effects of several mixing parameters on properties of grouting materials, such as fluidity, hardening characteristics, shrinkage, heat of hydration, ion elution and crystallographic structure using X-ray diffraction and SEM. The results indicate that long mixing processes cause deterioration in fluidity and setting properties. These observations can be explained by acceleration in hydration kinetics and changes in microstructures and subsequent changes in dispersion states due to different mixing durations. [Copyright &y& Elsevier]

The article discusses a study which examines the effectiveness of methyl caffeate as an α-glucosidase inhibitor from a Solanum torvum fruit. Findings reveal that methyl caffeate had significant structure for maltase and sucrase inhibition. It indicates that its inhibitory action against α-glucosidase could be a good prospect for Solanum torvum fruit as an antidiabetic element.

Materials informatics has been gaining popularity with the rapid development of computational materials science. However, collaborations between information science and materials science have not yet reached the success. There are several issues which need to be overcome in order to establish the field of materials informatics. Construction of material big data, implementation of machine learning, and platform design for materials discovery are discussed with potential solutions. [ABSTRACT FROM AUTHOR]

Hydrophobic and antioxidant effects of two dimensional materials Sn, SnSb, InSb, and InSn are investigated with the implementation of first principles calculations. The stable atomic configurations of two dimensional SnSb, InSb, and InSn are determined where the structures are buckled. Adsorption of water and oxygen molecules over such surfaces reveals that SnSb (with Sb as the top surface) particularly has an outstanding hydrophobic effect while InSb (with Sb as the top surface) has a high antioxidant effect. The physical origin rests on the charge transfer where electrons are transferred from O to H in H2O, resulting in an increase of polar states between H and O, thereby leading to weak H2O adsorption on SnSb. On the other hand, there is no charge transfer between O2 and InSb (with Sb as the top surface) while O2 adsorption is involved with large electron transfer from the surface to oxygen in other surfaces. Thus, two dimensional SnSb and InSb offer hydrophobic and antioxidant properties, respectively, where such properties would be appreciated for designing surface coatings and electric circuits. [ABSTRACT FROM AUTHOR]

We report electromigration techniques for the fabrication of planar-type tunnel junctions with ferromagnetic nanogap system. In these techniques, by monitoring the current passing through the devices, we are easily able to obtain the planar-type Ni-Vacuum-Ni tunnel junctions. In this paper, magnetoresistance (MR) properties of the planar-type Ni-based tunnel junctions formed by stepwise feedback-controlled electromigration (SFCE) and field-emission-induced electromigration (activation) are studied. We performed the SFCE method for Ni nanoconstrictions connecting asymmetrical butterfly-shape electrodes. Furthermore, the activation technique was applied to Ni nanogaps with separations of 15-45 nm. MR ratio of the devices formed by the SFCE exhibited approximately 4% at 16 K. On the other hand, the devices fabricated by the activation showed MR ratio of above 300% at 16 K. These results suggest that it is possible to fabricate planar-type ferromagnetic tunnel junctions with vacuum barriers by electromigration techniques. [ABSTRACT FROM AUTHOR]

Abstract: FePd-alloys as thin films are potential actuator materials due to their large magnetostriction. In this paper experiments and simulations of TEM and XRD diffraction patterns showed, that the L10-ordering has no influence on the lattice parameter ratio c/a =1.37. The degree of long-range order is higher for the sputtering temperature of 573K than of 423K, but the magnetostriction is higher for thin films produced at 423K. [Copyright &y& Elsevier]

Abstract: Peptidoglycan recognition protein (PGRP) is considered an essential molecule for effective immunity in invertebrates by its detection and clarification of invading bacteria. Bivalve mollusks also possess PGRP systems for self-defense, however, their functions in bivalves remain to be understood. In the present study, cDNA of a novel PGRP was identified from the Pacific oyster, Crassostrea gigas, using EST-based RACE PCR. This novel PGRP is homologous to short PGRPs and the presence of a signal peptide was predicted. The PGRP is classified into the short PGRP group, although its molecular weight was estimated as 54kDa, close to that of long PGRP groups. A conserved domain search detected amidase_2/PGRP and goose-type (g-type) lysozyme domains in this PGRP structure, and thus this novel PGRP was designated as CgPGRP-L. Catalytic residues for PGRP and g-type lysozyme are well conserved, suggesting that CgPGRP-L may have both binding and lytic functions against bacteria. Reverser transcription PCR (RT-PCR) detected CgPGRP-L mRNA expression in circulatory hemocytes, and quantitative real-time RT-PCR revealed that its expression increased after Marinococcus halophilus and Vibrio tubiashii exposure. These results indicate that CgPGRP-L is expressed in hemocytes by bacterial invasion, and then may play roles of a short PGRP and bacterio-lytic lysozyme. [Copyright &y& Elsevier]

Abstract: Peptidoglycan recognition proteins (PGRPs) are pattern recognition receptors that specifically bind to peptidoglycans, a major component of bacterial cell wall. Generally, PGRPs are responsible for recognition of bacterial invasion in invertebrates. Full length cDNAs of PGRP, designated as CgPGRP-S1S, -S1L, -S2 and -S3, were identified from the Pacific oyster, Crassostrea gigas. Homology and domain searches classified these CgPGRPs as short-type PGRPs for extracellular PGN recognition. Amidase activity was predicted in all CgPGRPs, and defensin-like domains were found in CgPGRP-S1S and -S1L, suggesting that they may also function as antimicrobial proteins. Although phylogenetic analysis indicated that CgPGRPs are closely related to each other, they showed different tissue expression patterns; CgPGRP-S1S in the mantle and the gill, -S1L in the mantle, -S2 in the hemocytes and -S3 in the digestive diverticula. The CgPGRPs seem to survey bacterial invasion in their corresponding expression tissues. This is the first report of the possibility that bivalve mollusks have PGN recognition systems as suggested by the identification of multiple PGRPs distributed in various tissues. [Copyright &y& Elsevier]

Abstract: In many bivalve molluscs, lectins are present in the hemolymph and are thought to be important for internal host defense mechanisms. For this study, we purified a novel isoform of the Manila clam lectin (designated MCL-4) from the plasma of the Manila clam, Ruditapes philippinarum, using affinity chromatography and gel filtration. Native PAGE results showed that the MCL-4 consisted of 70 kDa protein. MCL-4 was found to be composed of 58-kDa and 43-kDa bands when examined using SDS-PAGE under reducing and non-reducing conditions. The native MCL-4 was revealed as a 147 kDa molecular mass protein by gel filtration. The purified MCL-4 agglutinates calcium-dependently in the erythrocytes of sheep and rabbit, but not in cells of the three species of marine bacteria tested. However, the phagocytic ability of the R. philippinarum hemocytes for the MCL-4-opsonized Vibrio tubiashii cells was significantly greater than that for the BSS-treated bacterial cells. Addition of purified MCL-4 markedly suppressed Alteromonas haloplanktis growth. These results suggest that MCL-4, because of its opsonizing and bacteriostatic properties, might contribute to the host defense mechanisms against invading microorganisms in R. philippinarum. [Copyright &y& Elsevier]

A highly stereocontrolled method for the construction of the right-hand segment of kaitocephalin, an antagonist of AMPA/KA and NMDA glutamate receptors, has been developed employing palladium-catalyzed cyclization of an oxiranylacrylate at the quaternary center as the key step. [ABSTRACT FROM AUTHOR]

Abstract: As an initial step in the functional analysis of lectins in the Pacific oyster, Crassostrea gigas, we attempted to obtain the full coding sequences of C. gigas lectins and conduct tissue expression analyses. To obtain lectin genes quickly, we identified C. gigas expressed sequence tags that coded for lectins in GenBank, and selected three encoding partial sequences of C-type lectin 1 (CgCLec-1), galectin (CgGal) and fucolectin. We obtained full open reading frames of CgCLec-1 and CgGal cDNAs by RACE-PCR. CgCLec-1 is a typical C-type lectin with a signal peptide and C-type lectin domain. CgCLec-1 mRNA was expressed only in specialized basophilic cells involved with digestive enzyme secretion in the digestive gland, suggesting that CgCLec-1 is secreted into the lumen of the digestive diverticula. CgGal is a prototype galectin with a single galactose-binding domain that was expressed in all of the tissues examined. As suggested for vertebrate galectin-1 (prototype galectin), CgGal may function in general cell activities such as cell adhesion. Fucolectin in C. gigas was expressed specifically in the gonads, indicating a possible function in gonadal development. CgCLec-1 and CgGal expression in hemocytes was not upregulated after injecting Vibrio tubiashii into adductor muscle, suggesting that bacterial infection does not induce synthesis of these lectins. Of the three lectins examined, CgCLec-1 is an interesting target for future investigations of innate immunity in the digestive system of C. gigas. [Copyright &y& Elsevier]

Abstract: A novel lysozyme cDNA from the Pacific oyster, Crassostrea gigas, was identified. This second lysozyme from the Pacific oyster was designated as CGL-2. The complete CGL-2 cDNA sequence comprises of 536 bp, and 429 bp of the open reading frame encodes 147 bp of amino acid residues. Estimated CGL-2 molecular characteristics (isoelectric point and numbers of peptide recognition sites) resembled those of cv-lysozyme 2, a digestive lysozyme of the eastern oyster, Crassostrea virginica. Moreover, CGL-2 is phylogenetically homologous to the cv-lysozyme 2, indicating that CGL-2 and cv-lysozyme 2 evolved from the same ancestor protein for adaptation to the digestive environment. In situ hybridization revealed that the CGL-2 gene is expressed in digestive cells. It is noteworthy that the other Pacific oyster lysozyme, CGL-1, was also transcribed in the same cells. Presence and expression of multiple lysozymes in the digestive diverticula suggest that CGL-1 and CGL-2 might play complementary roles in digestive organs. [Copyright &y& Elsevier]

Abstract: Integrins play a key role in immunoresponses such as attachment, spreading, and phagocytosis in invertebrate hemocytes. This study was designed to identify integrin expression patterns at the hemocyte subpopulation level, and correlate the expression levels with phagocytic ability. First, we cloned a β integrin from Crassostrea gigas hemocytes and used real-time RT-PCR to analyze the quantitative expression level of its encoding mRNA. The expression level in hyalinocytes was significantly higher than that in granulocytes and agranulocytes. Subsequently, we investigated the phagocytic ability of each subpopulation using anti-α5β1 integrin antibody, and found that phagocytosis of hyalinocytes was inhibited by neutralization with the antibody but enhanced against the antibody-conjugated microspheres. In contrast, phagocytic abilities of granulocytes and agranulocytes showed high and zero levels, respectively, regardless of the antibody. These results suggest that phagocytosis of hyalinocytes is regulated by an integrin-dependent mechanism and that of granulocytes is elicited by other functional receptors. [Copyright &y& Elsevier]

Neodysiherbaine A, a neuroexitotoxin occurring in a Micronesian marine sponge Dysidea herbacea, was synthesized from tri-O-acetyl-ᴅ-glucal with excellent stereocontrol. The method established enables us to obtain gram quantities of neodysiherbaine A and its related compounds. [ABSTRACT FROM AUTHOR]

Abstract: Previously, we demonstrated that in the Pacific oyster (Crassostrea gigas, a bivalve mollusc) apoptosis could be induced in hemocytes by treatment with Arg–Gly–Asp (RGD) peptides which are known to function as an integrin ligand. However, it is unclear where the RGD peptides are binding to the C. gigas hemocytes, or what mechanism or molecules are involved, e.g., integrin–ligand interactions. Therefore, this study was undertaken to investigate the binding interactions in C. gigas hemocytes. Initially, to confirm the presence of RGD-recognizing integrin-like molecule(s) on the hemocytes, we assessed the enhancement of spreading ability, and found that spreading ability was enhanced by immobilized human fibronectin, a fibronectin fragment containing the RGD motif, and C. gigas plasma in the presence of divalent cations. Interestingly, viability of the spreading hemocytes dramatically decreased 24 h later and DNA fragmentation with oligonucleosomal laddering of 180–200 bp in length was detected in the dead hemocytes by electrophoresis and TUNEL assay. These results indicated that hemocyte adhesion mediated by integrin-like molecules triggered apoptosis and suggested that integrin-activation contributes to the induction of apoptosis. This is the first report showing the possibility of an integrin functioning in the induction of apoptosis in invertebrate hemocytes. [Copyright &y& Elsevier]

Abstract: Electrical properties and 1H-NMR absorption line have been measured, in order to investigate proton dynamics in a superionic phase in Tl3H(SO4)2. From the measurement of the thermoelectric power, it is found that a majority carrier in electrical conductivity is a proton. Moreover, from 1H-NMR measurement it is also found that the activation energy 0.33eV of the hopping motion of protons is close to 0.38eV as observed in the electrical conductivity measurement. These results indicate that the electrical conductivity in the superionic phase is caused by the hopping motion of protons accompanied by the breaking of the hydrogen bonds. [Copyright &y& Elsevier]

We observed in vitro that after treatment with the Arg-Gly-Asp (RGD) peptide, non-spreading Crassostrea gigas hemocytes underwent cell death. Utilizing a combination of a Hoechst staining method and a DNA fragmentation assay, the typical features of apoptosis were shown, i.e. cell shrinkage, membrane blebbing, chromatin condensation, and DNA fragmentation. The hemocyte cell death caused by the RGD peptide appears to be sequence-specific, since no induction was shown in the alanine-substituted control peptide (RAD) treatment. Interestingly, the glutamic acid-substituted control peptide (RGE) also induced hemocytic cell death, but a different type of the death to that induced by the RGD peptide. This is the first report that specific peptides induce cell death in molluscan hemocytes. [Copyright &y& Elsevier]

We have studied the proton dynamics on Tl 3 H(SO 4 ) 2 from the measurements of 1 H-NMR absorption lines. It was found that the NMR line width Δ H at room temperature becomes about 20 times narrower than that at 77 K and that the NMR absorption line at room temperature shows the mixture functional form of the Gaussian and Lorentzian. These results indicate that protons migrate even at room temperature: that is, Tl 3 H(SO 4 ) 2 becomes a super-ionic conductor at room temperature. From the temperature dependence of Δ H , we have obtained the result that the phase transition at T II-III = 239 K corresponds to the super-ionic phase transition. Furthermore, we calculate the proton correlation times from the line widths and determine the activation energy of proton motion in the phase II (super-ionic phase) to be 0.33 eV. This result indicates that proton migration lead to the electric conductivity in the super-ionic phase. [ABSTRACT FROM AUTHOR]

Telomerase is a ribonucleoprotein that synthesizes telomeric DNA onto chromosome termini and maintains the telomere length, and is expressed in immortal cells, stem cells, and germ cells. The objectives of the present investigation were to detect telomerase activity in the eyed embryos of rainbow trout Oncorhynchus mykiss using stretch polymerase chain reaction (PCR) assay and to estimate the relative telomerase activity and compare it with the value found in HeLa cells. High levels of telomerase activity could be detected quantitatively in the embryos using stretch PCR assay. Telomerase activity in embryos completely vanished using pretreatments with heating and RNase A. Relative telomerase activity per cell in embryos was 19.3–50.7-fold higher than that in HeLa cells. Conversely, relative activity on the basis of the protein amount showed no significant difference between the embryos and HeLa cells. This finding supports previous results in which high level expressions of telomerase are demonstrated in the normal cells and organs of fish species. [ABSTRACT FROM AUTHOR]

Nitrogen oxide (NO) conversion to ammonia (NH3) over iron oxide clusters is investigated using density functional theory calculations. The introduction of NO and H2 over gas-phase Fe4O2 results in the formation of NH3 and H2O without activation barriers. The key reaction is barrier free conversion of NO to N and H2O where the physical origin rests on negative–negative repulsion of NO over iron oxide clusters. The by-product H2O can be a hydrogen source due to electrolysis or re-visiting Fe4O2 and hence, the reaction is self-sustainable. Furthermore, the above reactions are performed by depositing Fe4O2 clusters on graphene/Cu(111) where the barrier free conversion of NO to NH3 is also observed, predicting that such reaction can be applicable. Thus, low temperature conversion of NO to NH3 over Fe4O2 can be predicted. The detailed reaction pathway and mechanism are presented. [ABSTRACT FROM AUTHOR]

Achieving breakthroughs in marine technologies requires the development of infrastructures submerged in deep-sea environments, whose physicochemical effects on cement-based materials considerably differ from those of shallow seas. However, very few studies focused on the cement-based materials subjected to deep-sea conditions. This work investigates the changes in the compressive strength and phase composition of the cement mortar kept on the seafloor with a depth of 1680 m for 608 d. The mortar specimens salvaged from the seafloor exhibited severe visible damages, including softened mashy structures and significantly decreased compressive strengths. The obtained X-ray diffraction, scanning electron microscopy, and nuclear magnetic resonance data revealed that the dissolution of portlandite, decalcification of calcium (alumino) silicate hydrate, and formation of brucite, magnesium (alumino) silicate hydrate, a hydrotalcite-like phase, thaumasite, and ettringite likely contributed to the disintegration of mortar, which could be further accelerated by the low temperature of the deep-sea environment. [ABSTRACT FROM AUTHOR]