Diffusion in polymeric systems–A review on free volume theory
This review paper deals the history and development of various theories to predict the
diffusion in polymeric systems. The basis and application of various theories with the …
diffusion in polymeric systems. The basis and application of various theories with the …
Evidence of spontaneous formation of two-dimensional amorphous clathrates on superhydrophilic surfaces
Y Gao, S Wang, J Jiang, Y Liu… - Journal of the …, 2024 - ACS Publications
Clathrate hydrates reserved in the seabed are often dispersed in the pores of coarse-
grained sediments; hence, their formation typically occurs under nanoconfinement. Herein …
grained sediments; hence, their formation typically occurs under nanoconfinement. Herein …
[HTML][HTML] The role of the excluded volume in the molecular dynamics for molecular systems revealed by the direct computational approach
F Kaśkosz, K Koperwas, M Paluch - Journal of Molecular Liquids, 2022 - Elsevier
In this paper, we directly verify the methods of determining the free volumes proposed in the
literature. Using the computer simulations of the molecular dynamics for two quasi-real …
literature. Using the computer simulations of the molecular dynamics for two quasi-real …
Thermal conductivity of the Lennard-Jones chain fluid model
G Galliero, C Boned - Physical Review E—Statistical, Nonlinear, and Soft …, 2009 - APS
Nonequilibrium molecular dynamics simulations have been performed to estimate, analyze,
and correlate the thermal conductivity of a fluid composed of short Lennard-Jones chains …
and correlate the thermal conductivity of a fluid composed of short Lennard-Jones chains …
Water dimer equilibrium constant calculation: A quantum formulation including metastable states
C Leforestier - The Journal of chemical physics, 2014 - pubs.aip.org
T r [e− β HAB− e− β HAB o] is performed in the coordinate representation, it does also
include contribution from the whole continuum, ie, resonances and collision pairs of …
include contribution from the whole continuum, ie, resonances and collision pairs of …
Thermal conductivity of the Lennard-Jones fluid: An empirical correlation
M Bugel, G Galliero - Chemical Physics, 2008 - Elsevier
In this work, is presented an empirical correlation on the thermal conductivity of the Lennard-
Jones fluid based on extensive non-equilibrium molecular dynamics simulations results …
Jones fluid based on extensive non-equilibrium molecular dynamics simulations results …
On the exclusion of the negative contribution to the molecular partition function
M Buchowiecki - Molecular Physics, 2019 - Taylor & Francis
The article presents classical mechanics approach to thermodynamic properties of
molecules at high temperatures which is based on a specific realisation of the idea of …
molecules at high temperatures which is based on a specific realisation of the idea of …
Excess-entropy scaling for gas diffusivity in nanoporous materials
We present an efficient computational procedure for the rapid prediction of the self-diffusivity
of gas molecules in nanoporous materials by a combination of the Knudsen model …
of gas molecules in nanoporous materials by a combination of the Knudsen model …
Re-entrant phase behavior for systems with competition between phase separation and self-assembly
In patchy particle systems where there is a competition between the self-assembly of finite
clusters and liquid–vapor phase separation, re-entrant phase behavior can be observed …
clusters and liquid–vapor phase separation, re-entrant phase behavior can be observed …
A free volume theory on the chain length dependence of the diffusivity of linear polymers
CPJ Wong, P Choi - Soft matter, 2019 - pubs.rsc.org
A free volume theory was developed to account for the crossover of the chain length
dependence of the center-of-mass self-diffusion coefficient of linear polymers from …
dependence of the center-of-mass self-diffusion coefficient of linear polymers from …