Utility of Brownian dynamics simulations in chemistry and biology: A comprehensive review

KM ElSawy - Biochimica et Biophysica Acta (BBA)-General Subjects, 2024 - Elsevier
Brownian dynamics (BD) simulations, a powerful computer simulation tool that has gained
significant attraction in investigating the intricate dynamics of chemical and biological …

Kinetic and chemorheological evaluation on the crosslinking process of peroxide-initiated low-density polyethylene

J Li, Z Si, K Shang, Y Feng, S Wang, S Li - Polymer, 2023 - Elsevier
Peroxide-initiated low-density polyethylene (PLPE) has been extensively used as insulating
materials for high-voltage cables, while the lack of comprehensive knowledge on …

Drag on nanoparticles in a liquid: From slip to stick boundary conditions

W Liu, J Wang, G **a, Z Li - Nanoscale, 2024 - pubs.rsc.org
Stokes' law with stick boundary conditions has been widely accepted for the transport of
microscale particles in a liquid. For nanoparticles, however, the hydrodynamic boundary …

[HTML][HTML] Kinetic and thermodynamic investigation on diffusion-limited crosslinking reaction behaviors of peroxide-induced low-density polyethylene

J Li, Z Si, K Shang, Y Feng, S Wang, S Li - Polymer Testing, 2023 - Elsevier
Crosslinking reaction behaviors can determine the network morphology and further
influence macroscopic properties of polymers, while the current comprehension about …

Predicting the Geometry of Core–Shell Structures: How a Shape Changes with Constant Added Thickness

CD Gale, NE Levinger - The Journal of Physical Chemistry B, 2024 - ACS Publications
The core–shell assembly motif is ubiquitous in chemistry. While the most obvious examples
are core/shell-type nanoparticles, many other examples exist. The shape of the core/shell …

Elucidating the Hydrotropic Mechanism of the Antagonistic Salt PPh4Cl

A Mitra, KG Chattaraj, S Paul - The Journal of Physical Chemistry …, 2023 - ACS Publications
PPh4Cl is an antagonistic salt that recently showed promise as a hydrotropic agent. Here,
we give mechanistic insights into the PPh4Cl-assisted solubility of a dye molecule using …

[HTML][HTML] Molecular hydrodynamic theory of the velocity autocorrelation function

SL Seyler, CE Seyler - The Journal of Chemical Physics, 2023 - pubs.aip.org
The velocity autocorrelation function (VACF) encapsulates extensive information about a
fluid's molecular-structural and hydrodynamic properties. We address the following …

Effect of frequency-dependent shear and volume viscosities on molecular friction in liquids

H Kiefer, D Vitali, BA Dalton, L Scalfi, RR Netz - Physical Review E, 2025 - APS
The relation between the frequency-dependent friction of a molecule in a liquid and the
hydrodynamic properties of the liquid is fundamental for molecular dynamics. We investigate …

Effect of frequency-dependent viscosity on molecular friction in liquids

H Kiefer, D Vitali, BA Dalton, L Scalfi… - arxiv preprint arxiv …, 2024 - arxiv.org
The relation between the frequency-dependent friction of a molecule in a liquid and the
hydrodynamic properties of the liquid is fundamental for molecular dynamics. We investigate …

Long-time persistence of hydrodynamic memory boosts microparticle transport

SL Seyler, S Pressé - Physical Review Research, 2019 - APS
In a viscous fluid, the past motion of an accelerating particle is retained as an imprint on the
vorticity field, which decays slowly as t− 3/2. At low Reynolds number, the Basset …