Improving molecular dynamics calculation of diffusivity in liquids with theoretical models

Orekhov, M. A.

doi:10.1016/j.molliq.2020.114554

Cited by 13 publications

(2 citation statements)

References 47 publications

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“…The diffusion coefficients of water and ethanol in swollen PVA increase linearly with the degree of swelling. Shanks and Pavel [ 22 , 23 , 24 , 25 ] used MD simulation to study the diffusion of methane and other gases and small molecule penetrants in aromatic PET, amorphous PET, and isomeric PET. They found that the diffusion coefficient and free volume and its distribution are related.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation and Structure Changes of Polyester in Water and Non-Aqueous Solvents

et al. 2022

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Studying the changes in the microstructure of polyester (PET) in water and non-aqueous solvents is important to understand the swelling mechanism of PET, which can help to reduce water pollution during the dyeing process. This study uses molecular models of PET, water, and decamethyl-cyclopentasiloxane (D5) and employs molecular dynamics method to simulate the influence of solvents on the microstructure of PET. The results show that the glass transition temperature (Tg) of the pure PET system is close to the experimental value. The Tg of PET decreases with the addition of water and D5 solvents, and the free volume after adding D5 is higher compared to the free volume after adding water. Through molecular dynamics simulation of PET microstructure, it is found that D5 has a better SWELLING effect on PET than water.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation and Structure Changes of Polyester in Water and Non-Aqueous Solvents

et al. 2022

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“…The TIP4P class of water models provides a well balanced instrument that allows predictive modelling of water-based systems at reasonable computational expenses and, therefore, at relatively large length and time scales (see e.g. [26][27][28][29] ). 7 .…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics analysis of amorphous ice transformations: elastic properties and nucleation

Garkul

Stegaĭlov

2022

Preprint

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Unlike conventional first-order phase transitions, the kinetics of amorphous-amorphous transitions has been much less studied. The ultrasonic experiments on the transformations between low-density and high-density amorphous ice induced by pressure or heating provided the pressure and temperature dependencies of elastic moduli. In this article, we make an attempt to build a microscopic picture of these experimentally studied transformations using the molecular dynamics method with the TIP4P/Ice water model. We study carefully the dependence of the results of elastic constants calculations on the shear and compression rates. The system size effects are considered as well. The comparison with the experimental data enriches our understanding of the transitions observed. Our modelling gives new information on the nucleation mechanisms during transformations between low-density and high-density amorphous ices and, thus, helps answering the question about first-order nature of this transition.

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Analysis of Biomolecular Interaction Process Based on SPR Imaging Method in Microfluidic Chips

Wang

Tian

et al. 2021

Plasmonics

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Improving molecular dynamics calculation of diffusivity in liquids with theoretical models

Cited by 13 publications

References 47 publications

Molecular Dynamics Simulation and Structure Changes of Polyester in Water and Non-Aqueous Solvents

Molecular Dynamics Simulation and Structure Changes of Polyester in Water and Non-Aqueous Solvents

Molecular dynamics analysis of amorphous ice transformations: elastic properties and nucleation

Analysis of Biomolecular Interaction Process Based on SPR Imaging Method in Microfluidic Chips

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