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
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
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
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
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
Chemistry, Physical
Ming Zhou, Yu-Wei Sun, Zhan-Wei Li, Han-Wen Pei, Bing Li, You-Liang Zhu, Zhao-Yan Sun
Summary: The formation and transformation of defects in confined liquid crystals are studied using molecular dynamics simulations. The liquid-crystal droplet undergoes an isotropic to smectic-B phase transition through the smectic-A phase as the number density of the LC molecules increases. The change of LC structure from bipolar to watermelon-striped during the phase transition is observed. The results reveal the transition from bipolar defects to inhomogeneous structures with the coexistence of nematic and smectic phases in smectic liquid-crystal droplets.
Article
Chemistry, Physical
Michelle A. Hunter, Bads Demir, Charlotte F. Petersen, Debra J. Searles
Summary: This study obtains widely applicable, modified Green-Kubo expressions for calculating the local diffusion coefficient using linear response theory. Molecular simulations confirm the validity of these expressions and indicate their applicability to nanoscale and inhomogeneous systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Physics, Fluids & Plasmas
Manish Kumar, Arezoo M. Ardekani
Summary: In this study, we numerically investigate flow states induced by viscoelastic instability in channels, and study the effects of fluid rheological properties and inlet flow rates on the hysteresis loop.
PHYSICAL REVIEW FLUIDS
(2022)
Article
Chemistry, Physical
Zi-Qin Chen, Yu-Wei Sun, Xiao-Jie Zhang, You-Liang Zhu, Zhan-Wei Li, Zhao-Yan Sun
Summary: In this study, defects in small aspect ratio liquid crystals confined in a circular cavity were investigated using molecular dynamics simulation. Two types of defects (inside the circle and at the boundary) were found under static conditions, but four types of defects could be observed when an external field was introduced. The position of the defects could be adjusted by changing the strength of the external field, providing a feasible way to modulate liquid crystal defects and investigate the transformation between different defects.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Mechanics
Juan M. Lopez, Jie Shen, Bruno D. Welfert, Ke Wu
Summary: This article examines the phenomena of critical reflection slopes and boundary-confined waves in a rapidly rotating fluid-filled cube when subjected to harmonic modulations of its rotation rate. These phenomena are highly dependent on certain parameters of the fluid.
JOURNAL OF FLUID MECHANICS
(2022)
Article
Engineering, Chemical
Haiqi Gao, Jing Wang, Xirui Zhang, Mingao Hu, Qinghao Xu, Yannan Xie, Yuzhen Liu, Ruifeng Lu
Summary: The study reveals that the stability of graphene channels depends on its layered structure and height, with water permeability increasing with channel height and water viscosity decreasing. These findings are crucial for the future development of graphene membranes.
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)