Continuum–Particle Coupling for Polymer Simulations DOI
Saeed Norouzi,

Rachel Furge,

Hossein Eslami

et al.

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 17, 2024

We report a concurrent hybrid multiscale simulation method, in which particle domain is coupled with surrounding continuum domain. The consists of coarse-grained model poly(lactic acid) and the treated using finite element method. derived from an atomistic model, iterative Boltzmann inversion scheme. particle- element-domains overlap bridging through anchor points. In this coupling, information passes back forth between high- low-resolution domains, effectively gap nano macro-scales. This scheme employed to simulate particle-continuum domains under both stochastic semistochastic boundary conditions. While points keep volume fixed former case, there no point planes normal periodic direction, latter case. stress-strain behavior polymer conditions investigated results are compared those calculated pure reference simulations. Furthermore, relationship for system examined plane stress strain conditions, method reproduces well.

Language: Английский

Molecular dynamics simulation of the structure and dynamics in mixtures of ionic liquids and alcohols DOI
Farkhondeh Mozaffari

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Molecular dynamics simulations were conducted on mixtures of ionic liquids (ILs) and alcohols, specifically methanol, ethanol, 1-propanol.

Language: Английский

Citations

0
Solubility and dissociation of ionic liquids in epoxides and cyclic carbonate by molecular dynamics simulation DOI Creative Commons

Sergio Dorado-Alfaro,

Elisa Hernández, Jesús Algaba

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127322 - 127322

Published: March 1, 2025

Language: Английский

Citations

0
Coarse-grained molecular dynamics simulations of interdiffusion and thermomechanical properties at the interface of laser powder bed fusion processed thermoplastics DOI
Tianhua Zhou, Fan Chao, Yuyuan Yang

et al.

International Journal of Heat and Mass Transfer, Journal Year: 2025, Volume and Issue: 245, P. 126990 - 126990

Published: March 22, 2025

Language: Английский

Citations

0
Leveraging Numerical Simulation Technology to Advance Drug Preparation: A Comprehensive Review of Application Scenarios and Cases DOI Creative Commons

Qifei Gu,

Huichao Wu,

Xue Ye Sui

et al.

Pharmaceutics, Journal Year: 2024, Volume and Issue: 16(10), P. 1304 - 1304

Published: Oct. 7, 2024

Numerical simulation plays an important role in pharmaceutical preparation recently. Mechanistic models, as a type of numerical model, are widely used the study preparations. models based on priori knowledge, i.e., laws physics, chemistry, and biology. However, due to interdisciplinary reasons, pharmacy researchers have greater difficulties using computer models.

Language: Английский

Citations

1
Continuum–Particle Coupling for Polymer Simulations DOI
Saeed Norouzi,

Rachel Furge,

Hossein Eslami

et al.

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 17, 2024

We report a concurrent hybrid multiscale simulation method, in which particle domain is coupled with surrounding continuum domain. The consists of coarse-grained model poly(lactic acid) and the treated using finite element method. derived from an atomistic model, iterative Boltzmann inversion scheme. particle- element-domains overlap bridging through anchor points. In this coupling, information passes back forth between high- low-resolution domains, effectively gap nano macro-scales. This scheme employed to simulate particle-continuum domains under both stochastic semistochastic boundary conditions. While points keep volume fixed former case, there no point planes normal periodic direction, latter case. stress-strain behavior polymer conditions investigated results are compared those calculated pure reference simulations. Furthermore, relationship for system examined plane stress strain conditions, method reproduces well.

Language: Английский

Citations

0