Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement
An in-depth review of the available experimental and molecular simulation studies of CO2
diffusion in H2O, which is a central property in important industrial and environmental …
diffusion in H2O, which is a central property in important industrial and environmental …
Backscattering silicon spectrometer (BASIS): sixteen years in advanced materials characterization
Quasielastic neutron scattering (QENS) is an experimental technique that can measure
parameters of mobility, such as diffusion jump rate and jump length, as well as localized …
parameters of mobility, such as diffusion jump rate and jump length, as well as localized …
[HTML][HTML] Fluid transport through heterogeneous pore matrices: Multiscale simulation approaches
Fluids confined in nanopores exhibit several unique structural and dynamical characteristics
that affect a number of applications in industry as well as natural phenomena …
that affect a number of applications in industry as well as natural phenomena …
Interfacial and confinement-mediated organization of gas hydrates, water, organic fluids, and nanoparticles for the utilization of subsurface energy and geological …
Harnessing the subsurface geologic environments in an efficient and environmentally
sustainable manner is challenged by uncertainties associated with predicting the fate of …
sustainable manner is challenged by uncertainties associated with predicting the fate of …
Molecular structure of adsorbed water phases in silica nanopores
The adsorption of water vapor in silica nanopores with different pore morphologies and
surface hydrophilicities was studied to quantify the densities and thicknesses of the water …
surface hydrophilicities was studied to quantify the densities and thicknesses of the water …
Effects of pore connectivity and tortuosity on the dynamics of fluids confined in sub-nanometer pores
Dynamical behavior of fluids under nano-pore confinement is studied extensively as it has
important implications for several industrial as well as geological processes. Pore network in …
important implications for several industrial as well as geological processes. Pore network in …
[HTML][HTML] Structure and dynamics of ethane confined in silica nanopores in the presence of CO2
Fundamental understanding of the subcritical/supercritical behavior of key hydrocarbon
species inside nano-porous matrices at elevated pressure and temperature is less …
species inside nano-porous matrices at elevated pressure and temperature is less …
Surface Interactions and Nanoconfinement of Methane and Methane plus CO2 Revealed by High-Pressure Magic Angle Spinning NMR Spectroscopy and Molecular …
This study explores the fundamental, molecular-to microscopic-level behavior of methane
gas confined into nanoporous silica proxies with different pore diameters and surface-to …
gas confined into nanoporous silica proxies with different pore diameters and surface-to …
Molecular understanding of enhanced hydrocarbon recovery processes: Role of local self-diffusion coefficients of complex mixtures
Reducing carbon dioxide emissions in an attempt to control global warming is a critical issue
being addressed at global level today. One method of regulating the amount of CO2 in the …
being addressed at global level today. One method of regulating the amount of CO2 in the …
Formation and Dynamics of Imidazole Supramolecular Chains Investigated by Deep Potential Molecular Dynamics Simulation
J Zhang, J Lei, P Feng, W Chen, J Zhou, G Zhang - Langmuir, 2024 - ACS Publications
Imidazole-based materials have attracted considerable attention due to their promising
potential for facilitating anhydrous proton transport at high temperatures. Herein, a machine …
potential for facilitating anhydrous proton transport at high temperatures. Herein, a machine …