Free volume and internal structural evolution during creep in model amorphous polyethylene by Molecular Dynamics simulations
Abstract All-atom Molecular Dynamics (MD) simulations were employed to investigate the
structural and free volume evolution (correlated with damage) during creep of model …
structural and free volume evolution (correlated with damage) during creep of model …
Investigating the glass transition temperature at the atom-level in select model polyamides: A molecular dynamics study
TL Chantawansri, IC Yeh, AJ Hsieh - Polymer, 2015 - Elsevier
The molecular influence on glass transition temperature (T g) of select model polyamides
was investigated by atomistic modeling. These include nylon 6, 6, nylon 6, 12, a …
was investigated by atomistic modeling. These include nylon 6, 6, nylon 6, 12, a …
Structural properties of atactic polystyrene adsorbed onto solid surfaces
YB Tatek, M Tsige - The Journal of chemical physics, 2011 - pubs.aip.org
In the present work, we are studying the local conformation of chains in a thin film of
polystyrene adsorbed on a solid substrate by using atomistically detailed simulations. The …
polystyrene adsorbed on a solid substrate by using atomistically detailed simulations. The …
Molecular dynamics simulation of stretching-induced ductility for polystyrene
DY Zhao, Y Zeng, H Lin, J Lei, GJ Zhong, ZM Li - Polymer, 2024 - Elsevier
Some glassy polymers have a mechanical behavior that stretching can induce the brittle-to-
ductile transition (BDT). For polystyrene (PS) film, after pre-stretching above glass transition …
ductile transition (BDT). For polystyrene (PS) film, after pre-stretching above glass transition …
Molecular dynamics simulation based size and rate dependent constitutive model of polystyrene thin films
Rate and size-dependent properties dominate the mechanical behavior of polymeric thin
films used in a variety of applications related to generation, transmission and storage of …
films used in a variety of applications related to generation, transmission and storage of …
Diffusion coefficients of supercritical carbon dioxide and its mixtures using molecular dynamic simulations
JH Yoo, A Breitholz, Y Iwai, KP Yoo - Korean Journal of Chemical …, 2012 - Springer
Molecular dynamic simulations have been evaluated for systems containing supercritical
carbon dioxide to predict high-pressure diffusion coefficients of binary mixtures. Diffusion …
carbon dioxide to predict high-pressure diffusion coefficients of binary mixtures. Diffusion …
Non-affine deformation of free volume during strain dependent diffusion in polymer thin films
We employ molecular dynamics simulations to understand the influence of non-affine
deformation and recovery of free volume on the diffusion behavior of water molecules in …
deformation and recovery of free volume on the diffusion behavior of water molecules in …
On the energy conservation during the active deformation in molecular dynamics simulations
F Yang, Z Zhong - Journal of the Mechanics and Physics of Solids, 2015 - Elsevier
In this paper, we examined the energy conservation for the current schemes of applying
active deformation in molecular dynamics (MD) simulations. Specifically, two methods are …
active deformation in molecular dynamics (MD) simulations. Specifically, two methods are …
Thermomechanical properties of polypropylene and styrene-ethylene-butylene-styrene blends: a molecular simulation and experimental study
Polymer blends consisting of two or more polymers are important for a wide variety of
industries and processes, but, the precise mechanism of their thermomechanical behaviour …
industries and processes, but, the precise mechanism of their thermomechanical behaviour …
Insights into CH4/CO2 Adsorption and Mechanisms Enhanced CH4 Recovery in Kerogen Slit Nanopores by Innovative Molecular Dynamics
J Li, R Wang, X Dai, SS Rahman - Abu Dhabi International Petroleum …, 2023 - onepetro.org
CO2 injection into shale reservoirs to enhance methane (CH4) production is treated as a
better way to promote gas recovery efficiency as well as easing carbon emission by CO2 …
better way to promote gas recovery efficiency as well as easing carbon emission by CO2 …