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Optically-controlled phase change materials, which are prepared by introducing molecular photoswitches into traditional phase change materials (PCMs), can convert and store solar energy into photochemical enthalpy and phase change enthalpy. However, the thermophysical properties of optically controlled PCMs, which are crucial in the practical, are rarely paid attention to. 4-(phenyldiazenyl)phenyl decanoate (Azo-A-10) is experimentally prepared as an optically-controlled PCMs, whose energy storage density is 210.0 kJ·kg -1 , and the trans single crystal structure is obtained. The density, phase transition temperature, thermal conductivity, and other parameters in trans state are measured experimentally. Furthermore, a microscopic model of Azo-A-10 is established, and the thermophysical properties are analyzed based on molecular dynamics. The results show that the microstructure parameter (order parameters) and thermophysical properties (density, radial distribution function, self-diffusion coefficient, phase change temperature, and thermal conductivity) of partially or completely isomerized Azo-A-10, which are challenging to observe in experiments, can be predicted by molecular dynamics simulation. The optically-controlled phase change mechanism can be clarified according to the differences in microstructure. The optically-controlled switchability of thermophysical properties of an optically-controlled PCM is analyzed. This study provides ideas for the improvement, development, and application of optically-controlled PCMs in the future., (© 2024 Wiley‐VCH GmbH.)

The autophagy-tethering compound (ATTEC) technology has emerged as a promising strategy for targeted protein degradation (TPD). Here, we report the discovery of the first generation of PDEδ autophagic degraders using an ATTEC approach. The most promising compound 12c exhibited potent PDEδ binding affinity and efficiently induced PDEδ degradation in a concentration-dependent manner. Mechanistic studies confirmed that compound 12c reduced the PDEδ protein level through lysosome-mediated autophagy without affecting the PDEδ mRNA expression. Importantly, compound 12c was much more effective in suppressing the growth in KRAS mutant pancreatic cancer cells than the corresponding PDEδ inhibitor. Taken together, this study expands the application scope of the ATTEC approach and highlights the effectiveness of the PDEδ autophagic degradation strategy in antitumor drug discovery., Competing Interests: The authors declare no competing financial interest., (© 2023 American Chemical Society.)

MOF-based type III porous liquids, comprising porous MOFs dissolved in a liquid solvent, have attracted increasing attention in carbon capture. However, discovering appropriate MOFs to prepare porous liquids was still limited in experiments, wasting time and energy. In this study, we have used the density functional theory and molecular dynamics simulation methods to identify 4530 MOF candidates as the core database based on the idea of prohibiting the pore occupancy of porous liquids by the solvent, [DBU-PEG][NTf 2 ] ionic liquid. Based on high-throughput molecular simulation, random forest machine learning models were first trained to predict the CO 2 sorption and the CO 2 /N 2 sorption selectivity of MOFs to screen the MOFs to prepare porous liquids. The feature importance was inferred based on Shapley Additive Explanations (SHAP) interpretation, and the ranking of the top 5 descriptors for sorption/selectivity trade-off (TSN) was gravimetric surface area (GSA) > porosity > density > metal fraction > pore size distribution (PSD, 3.5-4 Å). RICBEM was predicted to be one candidate for preparing porous liquid with CO 2 sorption capacity of 20.87 mmol/g and CO 2 /N 2 sorption selectivity of 16.75. The experimental results showed that the RICBEM-based porous liquid was successfully synthesized with CO 2 sorption capacity of 2.21 mmol/g and CO 2 /N 2 sorption selectivity of 63.2, the best carbon capture performance known to date. Such a screening method would advance the screening of cores and solvents for preparing type III porous liquids with different applications by addressing corresponding factors.

Droplet impact behaviours are widely applied in a variety of domains including self-cleaning, painting and coating, corrosion of turbine blades and aircraft, separation and oil repellency, anti-icing, heat transfer and droplet electricity generation, etc. The wetting behaviours and impact dynamics of droplets on solid and liquid surfaces involve complex solid-liquid and liquid-liquid interfacial interactions. The modulation of droplet dynamics by means of specific surface morphology and hydrophobic/hydrophilic patterns, which in turn can be derived to related applications, is one of the current promising interests in the interfacial effect modulating droplet dynamics. This review provides a detailed overview of several scientific aspects of droplet impact behaviours and heat transfer processes influenced by multiple factors. Firstly, the essential wetting theory and the fundamental parameters of impinging droplets are introduced. Secondly, the effects of different parameters on the dynamic behaviours and heat transfer of impinging droplet are discussed. Finally, the potential applications are listed. Existing concerns and challenges are summarized and future perspectives are provided to address poorly understood and conflicting issues., Competing Interests: Declaration of Competing Interest I would like to declare on behalf of my co-authors that the work described was original research that has not been published previously, and not under consideration for publication elsewhere, in whole or in part. All the authors listed have approved the manuscript that is enclosed., (Copyright © 2023 Elsevier B.V. All rights reserved.)

Droplet dynamics and condensation phenomena are widespread in nature and industrial applications, and the fundamentals of various technological applications. Currently, with the rapid development of interfacial materials, microfluidics, micro/nano fabrication technology, as well as the intersection of fluid mechanics, interfacial mechanics, heat and mass transfer, thermodynamics and reaction kinetics and other disciplines, the preparation and design of various novel functional surfaces have contributed to the local modulation of droplets (including nucleation, jumping and directional migration) and the improvement of condensation heat transfer, further deepening the understanding of relevant mechanisms. The wetting and dynamic characteristics of droplets involve complex solid-liquid interfacial interactions, so that the local modulation of microdroplets and the extension of enhanced condensation heat transfer by means of complex micro/nano structures and hydrophilic/hydrophobic properties is one of the current hot topics in heat and mass transfer research. This work presents a detailed review of several scientific issues related to the droplet dynamics and dropwise condensation heat transfer under the influence of multiple factors (including fluid property, surface structure, wettability, temperature external field, etc.). Firstly, the basic theory of droplet wetting on the solid wall is introduced, and the mechanism of solid-liquid interfacial interaction involving droplet jumping and directional migration on the functional surfaces under the various influencing factors is discussed. Optimizing the surface structure for the local modulation of droplets is of guidance for condensation heat transfer. Secondly, we summarize the existing theoretical models of dropwise condensation applicable to various functional surfaces and briefly outline the current numerical models for simulating dropwise condensation at different scales, as well as the fabricating techniques of coatings and functional surfaces for enhancing heat transfer. Finally, the relevant problems and challenges are summarized and future research is discussed., (Copyright © 2022. Published by Elsevier B.V.)

Porous liquids (PLs) have both liquid fluidity and solid porosity, thereby offering a variety of applications, such as gas sorption and separation, homogeneous catalysis, energy storage, and so forth. In this research, canopies with varying structures were utilized to modify porous silica nanoparticles to develop Type I PLs. According to experimental results, the molecular weight of canopies should be high enough to maintain the porous materials in the liquid state at room temperature. Characterization results revealed that PL_1_M2070 and PL_1_AC1815 displayed low viscosity and good fluidity. Both low temperature and high pressure positively influenced CO 2 capacity. The cavity occupancy resulted in poorer sorption capacity of PLs with branched canopies in comparison with that with linear canopies. Furthermore, the sorption capacity of PL_1_M2070 was 90.5% of the original CO 2 sorption capacity after 10 sorption/desorption cycles, indicating excellent recyclability., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

This paper focuses on the flow and thermal characteristics of the lubricant film in the micro clearance of a hydrodynamic journal bearing (HJB) at high rotating speed. A thermohydrodynamic (THD) method consists of the Reynolds equation coupled with energy and viscosity-temperature equation with considering the cavitation is put forward. The 3D surface diagrams of the lubricant film thickness, pressure, temperature, liquid mass fraction, flow rate and heat dissipation distributions under different geometric, operating, slip and no-slip boundary conditions are systemically exhibited and analyzed. The results show that with the rise of eccentricity or length diameter ratio, the maximum peaks of pressure, temperature and heat dissipation are rapidly increased, the cavitation is aggravated, and the flow rate is accelerated in different extent. As the bearing speed accelerating, the maximum peak of temperature is strongly increased, whereas, the distinction between peaks of flow rate and heat dissipation is magnified and reduced, respectively. It provides a fruitful inside view of the inner flow and thermal characterizations of HJB for further understanding its flow-thermal interaction mechanisms and offers theoretical support for improving its working performance.

Porous liquids (PLs) as a new class of materials have broad application prospects in many areas such as gas separation and storage, air separation, and homogeneous catalysis. Here, molecular dynamics simulations were used to advance the understanding of PLs with different canopy structures. PLs composed of hollow SiO 2 molecules, which were functionalized with polymer chains containing coronas and canopies to make them liquid at accessible temperatures, were quite different from pure SiO 2 nanoparticles. It was found that linear and long canopy structures were better for dispersion of PLs, which was mainly due to the steric hindrance effect instead of electrostatic (charge) repulsion. In addition, simulation results demonstrated that PLs with long and linear polymer chains tended to have smaller relative entanglement depth, which means lower viscosity and better fluidity. Moreover, to keep intrinsic pores empty, PLs should possess long and linear canopies.

Activated alumina used in dehumidification should be regenerated at more than 110 °C temperature, resulting in excessive energy consumption. Comparative experiments were conducted to study the feasibility and performance of ultrasonic assisted regeneration so as to lower the regeneration temperature and raise the efficiency. The mean regeneration speed, regeneration degree, and enhanced rate were used to evaluate the contribution of ultrasound in regeneration. The effective moisture diffusivity and desorption apparent activation energy were calculated by theoretical models, revealed the enhanced mechanism caused by ultrasound. Also, we proposed some specific indexes such as unit energy consumption and energy-saving ratio to assess the energy-saving characteristics of this process. The unit energy consumption was predicted by artificial neural network (ANN), and the recovered moisture adsorption of activated alumina was measured by the dynamic adsorption test. Our analysis illustrates that the introduction of power ultrasound in the process of regeneration can reduce the unit energy consumption and improve the recovered moisture adsorption, the unit energy consumption was decreased by 68.69% and the recovered moisture adsorption was improved by 16.7% under 180 W power ultrasound compared with non-ultrasonic assisted regeneration at 70 °C when initial moisture adsorption was 30%. Meanwhile, an optimal regeneration condition around the turning point could be obtained according to the predictive results of ANN, which can minimize the unit energy consumption. Moreover, it was found that a larger specific surface area of activated alumina induced by ultrasound contributed to a better recovered moisture adsorption., (Copyright © 2020 Elsevier B.V. All rights reserved.)

The model of vapor condensation heat transfer on downward-facing surfaces with different wettabilities is built by a two-dimensional (2D) lattice Boltzmann method. Dynamic evolution of condensate microdroplets on different wettability surfaces is simulated and the influence on heat transfer performance is analyzed. Moreover, the mechanism of a heterogeneous wettability surface enhancing condensation heat transfer is explored by investigating the condensate behaviors in the process of condensation. The numerical results indicate that as the contact angle of the homogeneous wettability surface increases, the initial nucleation time of the condensate is prolonged, while the departure time of the condensate is reduced significantly. The temperature adjacent to the gas-liquid interface, especially in the three-phase contact line region, is much higher than elsewhere due to the release of latent heat during condensation. Coalescence and detachment behaviors of condensate droplets cause the average heat flux to fluctuate locally with time. For the hybrid wettability surface, if the proportion of hydrophobic regions is small, the condensation heat transfer performance will be deteriorated. However, increasing the hydrophobic-hydrophilic ratio has a positive effect on enhancing heat transfer. It is found that a critical hydrophobic-hydrophilic ratio exists to optimize the heat transfer performance. For the gradient wettability surface, directional migration induced by capillary force facilitates the removal of condensate droplets, thereby enhancing the condensation heat transfer. Furthermore, a larger wetting gradient benefits to further improve the heat transfer performance. The results are valuable for optimally designing the heat transfer enhancement of vapor condensation on functionalized surfaces with heterogeneous wettability.

The aim of this paper is to investigate the pore-scale mass transfer and desorption behaviors in deformable porous media using a coupling immersed boundary method (IBM)-lattice Boltzmann (LB) scheme. In this numerical model, a three-dimensional multiple-relaxation-time LB model is used to simulate fluid flow in porous media consisting of movable rigid adsorbent particles. To consider the effect of dynamic deformation of a porous structure, an improved immersed boundary method scheme is introduced to describe the fluid-structure interaction at the interface between the carrier gas and moving absorbent particles. Moreover, a LB model for the convection diffusion equation is adopted to consider the mass transfer of adsorbate into the macropores and micropores of the porous adsorbent. This coupled IBM-LB model is used to illustrate the mass transfer and desorption processes in shrinkage deformation of the porous structure caused by the movement of rigid adsorbent particles along different directions. At the initial time, these adsorbent particles have a saturation adsorption amount, and the adsorbate in the macropores has the uniform concentration distribution. The numerical results show that the time history curve of the adsorbate concentration in the macropores can be divided into an upturn period and a downturn period during the dynamic desorption process. In the concentration upturn period governed by Langmuir adsorption kinetics, the shrinkage deformation of the porous structure along different directions has no remarkable effect on the mass transfer and desorption behaviors. However, during the concentration downturn period governed by the mass transfer rate of the adsorbate, the shrinkage deformation of the porous structure obviously decreases the efficiency of the desorption process. In addition, the roles of the deformation direction and morphology of the porous media in the desorption process are illustrated in this work.

In this paper, to predict the dynamics behaviors of flow and mass transfer with adsorption phenomena in porous media at the representative elementary volume (REV) scale, a multiple-relaxation-time (MRT) lattice Boltzmann (LB) model for the convection-diffusion equation is developed to solve the transfer problem with an unsteady source term in porous media. Utilizing the Chapman-Enskog analysis, the modified MRT-LB model can recover the macroscopic governing equations at the REV scale. The coupled MRT-LB model for momentum and mass transfer is validated by comparing with the finite-difference method and the analytical solution. Moreover, using the MRT-LB method coupled with the linear driving force model, the fluid transfer and adsorption behaviors of the carbon dioxide in a porous fixed bed are explored. The breakthrough curve of adsorption from MRT-LB simulation is compared with the experimental data and the finite-element solution, and the transient concentration distributions of the carbon dioxide along the porous fixed bed are elaborated upon in detail. In addition, the MRT-LB simulation results show that the appearance time of the breakthrough point in the breakthrough curve is advanced as the mass transfer resistance in the linear driving force model increases; however, the saturation point is prolonged inversely.

A lattice Boltzmann method (LBM) of multicomponent diffusion is developed to examine multicomponent, noncontinuum mass diffusion in porous media. An additional collision interaction is proposed to mimic the Knudsen diffusion caused by the collision interaction between gas molecules and solid pore walls. Using the improved LBM model, the ternary mixtures diffusion is simulated in fractal porous structures which are reconstructed by the random midpoint displacement algorithm. The effects of fractal characteristics and Knudsen diffusion resistance on the multicomponent diffusion in porous structures are investigated and discussed. The results indicate that the smaller fractal dimension enhances the diffusion rate of gas mixtures in fractal porous structures. When the dimensionless Knudsen diffusion coefficient is less than 20, the presence of Knudsen diffusion resistance reduces the rate of mass diffusion in porous structures obviously, especially for the species with larger molecular weight.

The kinetic properties of the pressure-driven Poiseuille flow in nanochannels with and without nanoparticles were studied with a nonequilibrium molecular dynamics simulation. To allow the fluid to dissipate heat, the boundary was kept at a constant temperature. Pure fluid simulations were taken as references and also used to study the fluid-wall interfacial interaction effects. The viscosity profiles of the fluid were calculated on the basis of velocity profiles and known applied shear stress. We present the relationship between the viscosity increase and particle loading. The role of channel wall-fluid wetting properties on the flow and viscosity was also investigated.