Insights into multi-scale structural evolution and dielectric response of poly(methyl acrylate) under pre-strain: A simulation study DOI

Han Qin,

Tao Liu, Zhaoyuan Liu

et al.

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(22)

Published: Dec. 9, 2024

The structural evolution of dielectric elastomer induced by pre-strain is a complex, multi-scale process that poses significant challenge to deep understanding the effect pre-strain. Through simulation results, we identify variation in constant and (electronic structure, molecular chain conformation, aggregation structure) response poly(methyl acrylate). As increases, initially rises (below 200% pre-strain) then declines (above pre-strain). Analysis charge distribution, surface electrostatic potential, HOMO-LUMO bandgap, electron density differences reveal adjusting conformation appropriately could enhance polarity domain polarization. correlation between permittivity segment dynamics deformed molecules explored, encompassing orientation, mean shift displacement, diffusion coefficient. Following kinematic capability improves, which leads an increase number activity effective dipoles enhancement orientation Excessive stretching restricts polymer mechanically, reducing negatively impacting transitions from isotropic anisotropic behavior when system subjected strain. This study provides interesting solution for research on multiscale responses intrinsic mechanisms

Language: Английский

Impacts of External Electric Fields on Structures and Alignments of Ring Molecules DOI
Jiang Wang, Zhiling Li, Wenli Zhang

et al.

The Journal of Physical Chemistry B, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 26, 2025

Ring molecules, which lack free ends, exhibit unique chemical and physical properties, making them promising candidates for nanodevice applications. Unlike their linear counterparts with two the behavior of ring molecules in water under external electric fields (EF) is not well understood. In this research, we employ molecular dynamics (MD) simulations to explore structural alignment different sizes─C30H60 C60H120─in water, 300 K, 1 bar various EF conditions, including direct current (DC EF), alternating (AC circular polarized (CP EF) at frequencies. Our findings reveal following: (1) both large small rings energy minima. For C60H120, these correspond collapsed stretched configurations, while C30H60, they represent open closed configurations. (2) The applied can regulate depth no EF, AC high-frequency CP favor state, DC low-frequency promote configuration. case open-ring whereas all other conditions tend close ring. (3) Both align directional minimize disruption hydrogen-bond network, C60H120 showing a stronger effect than C30H60 due its longer structure. (4) Under rotation driven by rotating but there lag angle between vector molecule's elongation. Higher frequency shows less ability capture molecule. This research enhances our understanding how behave provides theoretical foundation future engineering applications involving controlled manipulation molecules.

Language: Английский

Citations

0
Hydrophilic/Hydrophobic functionalization of HFBI-Graphene composite using intensity and direction of external electric field: In silico study DOI

Wooboum Park,

Taeyoung Yoon, Changhwan Choi

et al.

Progress in Organic Coatings, Journal Year: 2025, Volume and Issue: 204, P. 109227 - 109227

Published: March 13, 2025

Language: Английский

Citations

0
Solvent-dependent conformational transitions of poly- and oligo-oxyethylene under strong electric fields: Insights from molecular dynamics simulations DOI

Šárka Dědičová,

Jan Dočkal, Jan Jirsák

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127362 - 127362

Published: March 1, 2025

Language: Английский

Citations

0
Molecular dynamics simulations of hydrogen production from ammonia borane: Dual promotion by CO2 and alternating electric field DOI

Yin Yu,

Jun Jiang, Xiumin Liu

et al.

Fuel, Journal Year: 2025, Volume and Issue: 397, P. 135400 - 135400

Published: April 22, 2025

Language: Английский

Citations

0
Insights into multi-scale structural evolution and dielectric response of poly(methyl acrylate) under pre-strain: A simulation study DOI

Han Qin,

Tao Liu, Zhaoyuan Liu

et al.

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(22)

Published: Dec. 9, 2024

The structural evolution of dielectric elastomer induced by pre-strain is a complex, multi-scale process that poses significant challenge to deep understanding the effect pre-strain. Through simulation results, we identify variation in constant and (electronic structure, molecular chain conformation, aggregation structure) response poly(methyl acrylate). As increases, initially rises (below 200% pre-strain) then declines (above pre-strain). Analysis charge distribution, surface electrostatic potential, HOMO-LUMO bandgap, electron density differences reveal adjusting conformation appropriately could enhance polarity domain polarization. correlation between permittivity segment dynamics deformed molecules explored, encompassing orientation, mean shift displacement, diffusion coefficient. Following kinematic capability improves, which leads an increase number activity effective dipoles enhancement orientation Excessive stretching restricts polymer mechanically, reducing negatively impacting transitions from isotropic anisotropic behavior when system subjected strain. This study provides interesting solution for research on multiscale responses intrinsic mechanisms

Language: Английский

Citations

0