Article
Mechanics
Vinay Vaibhav, Pinaki Chaudhuri
Summary: Through extensive molecular dynamics simulations, this study investigates how thermalization protocols affect the Poiseuille flow of a model confined soft glass. Different thermalization methods lead to spatially non-uniform temperature profiles, influencing the rheological response of the confined glass and exploring the impact of varying channel widths.
Review
Physics, Multidisciplinary
S. Mitra, V. K. Sharma, R. Mukhopadhyay
Summary: Fluids confined at the nanoscopic scale exhibit unique structural and dynamic properties influenced by factors such as geometric restriction, guest molecule size and shape, host topology, and guest-host interactions. Zeolites and clays, as aluminosilicate materials with porous structures, are important for studying diffusion in confinement and have various applications in catalysis, desalination, and radioactive waste disposal. The diffusion mechanisms of adsorbed species in microporous zeolites and clays have been investigated using neutron scattering and molecular dynamics simulation techniques, revealing interesting features with practical and fundamental implications.
REPORTS ON PROGRESS IN PHYSICS
(2021)
Article
Physics, Fluids & Plasmas
Muzammil Soomro, Luis F. Ayala, Cheng Peng, Orlando M. Ayala
Summary: This paper introduces a fugacity-based free-energy lattice Boltzmann model, which can simulate partially miscible multicomponent multiphase fluids and be used with any multicomponent equation of state. Through testing, it is demonstrated that the model can reliably predict phase densities and compositions under different temperature and pressure conditions, and provide accurate predictions under dynamic conditions.
Article
Multidisciplinary Sciences
Fabrizia Foglia, Bernhard Frick, Manuela Nania, Andrew G. Livingston, Joao T. Cabral
Summary: The authors use neutron spectroscopy to investigate the effect of membrane nanostructure on water transport in polymeric membranes. They find that water diffusion in polyamide membranes exhibits multimodal characteristics, including translational diffusion, long-range mode, and localized mode. The study also reveals rotational relaxations in the polyamide matrix that are consistent with water diffusion.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Azeezat Ali, Alberto Striolo, David R. Cole
Summary: Geological carbon sequestration in deep saline aquifers is crucial for reducing greenhouse gas emissions, but the solubility of CO2 in water is affected by various factors. Research indicates that the solubility of CO2 is lower in calcite pores and decreases as the pores narrow. Simulation results also suggest that the presence of ions influences the solubility of CO2 in confined water.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Rochus Schmid, Bingqing Cheng
Summary: This study introduces a computational framework for calculating the chemical potential of fluids, and applies it to calculate the adsorption isotherms of carbon dioxide in a metal-organic framework and water in carbon nanotubes.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemical Research Methods
Rongfan Tang, Pengcheng Chen, Zhe Wang, Lingling Wang, Haiping Hao, Tingjun Hou, Huiyong Sun
Summary: “Drug design targeting protein-protein interactions associated with disease development is crucial. Besides interrupting interactions, stabilizing protein-protein interactions can also be beneficial for therapy. However, characterizing the stabilization effect of stabilizers is challenging, which highlights the importance of developing reliable computational strategies.”
BRIEFINGS IN BIOINFORMATICS
(2022)
Article
Multidisciplinary Sciences
Yongbin Zhang
Summary: When the channel height is reduced to a small value, the physical adsorbed layers on the channel walls will contribute to the flow, and not just the continuum fluid flow. Through multiscale simulation, the importance of incorporating adsorbed layer flow in calculating mass transfer in microchannels is highlighted.
SCIENTIFIC REPORTS
(2021)
Article
Polymer Science
Zengxian Tang, Xuejun Pan, Hengwei Zhou, Lianwei Li, Mingming Ding
Summary: This study investigates the conformational changes of a comb-like polymer chain in both free and confined states using Brownian dynamics simulations. The results provide insights into the quantitative relationships between various parameters and the conformation of the polymer chain. The study also reveals the significant influence of the diameter of the nanochannel on the chain's conformation.
Article
Chemistry, Physical
Guangguo Wang, Yongquan Zhou, Zhuanfang Jing, Yunxia Wang, Keke Chai, Hongyan Liu, Fayan Zhu, Zhijian Wu
Summary: In this study, molecular dynamics simulation was used to investigate the structures of aqueous CaCl2 solution in carbon nanotubes with different diameters. An abnormal ion association between Ca2+ and Cl- in the CNTs was observed, showing that confinement enhances the hydration capacity of Ca2+ while reducing the hydration capacity of Cl-.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Haochen Zhu, Bo Hu
Summary: Dielectric behavior of electrolyte aqueous solutions in a cylindrical nanopore of MCM 41 silica has been studied, revealing opposite effects of ions on the dielectric constant of free (bulk) and nanoconfined aqueous solutions.
Article
Chemistry, Multidisciplinary
Jianping Chen, Bin Liu, Hang Cai, Shude Liu, Yusuke Yamauchi, Seong Chan Jun
Summary: This study develops a covalently interlayer-confined organic-inorganic hybrid for improving the reaction kinetics of supercapacitors. The covalent assembly facilitates cross-layer electron transfer, increases active sites, and enhances the specific capacitance and rate capability of the hybrid material.
Article
Engineering, Chemical
Dongjie Liu, Haipeng Li, Lixia Huo, Kang Wang, Kang Sun, Jinjia Wei, Fei Chen
Summary: The lubrication system is crucial for the reliability of moving links in spacecraft. However, lubrication failure remains a challenge in developing advanced and reliable spacecrafts due to the complex environment in space. This study investigated the lubrication behavior under different pressure loads by analyzing changes in lubricant conformation and energy transfer through molecular dynamics simulations. The results showed that polymer thin film exhibited different motion modes and temperature fields under different pressure loads. This work provides fundamental understanding of lubrication behavior and failure in space, offering theoretical guidance for developing advanced space lubrication technology.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Multidisciplinary Sciences
Jacob Monroe, Sally Jiao, R. Justin Davis, Dennis Robinson Brown, Lynn E. Katz, M. Scott Shell
Summary: The performance of membranes in water purification, especially in terms of fouling resistance, is influenced by the interactions between solvated species and membrane surfaces. Efforts to create fouling-resistant membranes often focus on hydrophilization of surfaces. However, molecular simulations show that solutes are attracted to both hydrophobic and hydrophilic surfaces, contradicting macroscopic measures which suggest solute affinity is higher on hydrophobic surfaces. This suggests that traditional macroscopic hydrophobicity metrics may not accurately predict solute-surface affinity, and that molecular-scale surface chemical patterning plays a significant role in influencing affinity.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Materials Science, Composites
Hui Shen, Junfeng Wang, Yushan Li, Long Zheng, Siwei Xiong, Zhenming Chen, Xianze Yin
Summary: In this study, solvent-free boron nitride fluids (BNfs) were incorporated into polylactic acid (PLA) fibrous membranes to enhance their moisture permeability, heat dissipation performance, and mechanical properties. The resulting PLA/BNfs fibrous membranes have great potential for application in flexible wearable fabrics.
COMPOSITES COMMUNICATIONS
(2022)