Classical dynamical density functional theory: from fundamentals to applications

M te Vrugt, H Löwen, R Wittkowski - Advances in Physics, 2020 - Taylor & Francis
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern
statistical mechanics. It is an extension of the highly successful method of classical density …

Topology Matters: Conformation and Microscopic Dynamics of Ring Polymers

M Kruteva, J Allgaier, D Richter - Macromolecules, 2023 - ACS Publications
Ring polymers have fascinated theorists, simulators, and experimentalists as they are the
simplest polymer without ends, giving rise to important topology related properties. We …

Structural relaxation and vitrification in dense cross-linked polymer networks: simulation, theory, and experiment

B Mei, TW Lin, GS Sheridan, CM Evans, CE Sing… - …, 2022 - ACS Publications
We present a coordinated experimental, simulation, and theoretical study of how polymer
network permanent cross-links impact the segmental relaxation time over a wide range of …

Glasses and aging, A statistical mechanics perspective on

F Arceri, FP Landes, L Berthier, G Biroli - Statistical and Nonlinear Physics, 2022 - Springer
We start with a few concise definitions of the most important concepts discussed in this entry.
Glass transition For molecular liquids, the glass transition denotes a crossover from a …

Theory of pressure-induced rejuvenation and strain hardening in metallic glasses

AD Phan, A Zaccone, VD Lam, K Wakabayashi - Physical Review Letters, 2021 - APS
We theoretically investigate high-pressure effects on the atomic dynamics of metallic
glasses. The theory predicts compression-induced rejuvenation and the resulting strain …

Theory of spatial gradients of relaxation, vitrification temperature and fragility of glass-forming polymer liquids near solid substrates

AD Phan, KS Schweizer - ACS Macro Letters, 2020 - ACS Publications
We employ a new force-level statistical mechanical theory to predict spatial gradients of the
structural relaxation time and T g of polymer liquids near microscopically rough and smooth …

Activated penetrant dynamics in glass forming liquids: size effects, decoupling, slaving, collective elasticity and correlation with matrix compressibility

B Mei, KS Schweizer - Soft Matter, 2021 - pubs.rsc.org
We employ the microscopic self-consistent cooperative hop** theory of penetrant
activated dynamics in glass forming viscous liquids and colloidal suspensions to address …

Elastically collective nonlinear Langevin equation theory of glass-forming liquids: Transient localization, thermodynamic map**, and cooperativity

AD Phan, KS Schweizer - The Journal of Physical Chemistry B, 2018 - ACS Publications
We analyze multiple new issues concerning activated relaxation in glassy hard sphere fluids
and molecular and polymer liquids based on the elastically collective nonlinear Langevin …

Microscopic theory of long-time center-of-mass self-diffusion and anomalous transport in ring polymer liquids

B Mei, ZE Dell, KS Schweizer - Macromolecules, 2020 - ACS Publications
We construct a microscopic theory at the level of segment-scale correlated space–time
intermolecular forces for the long-time center-of-mass (CM) diffusion constant and …

Self-consistent hop** theory of activated relaxation and diffusion of dilute penetrants in dense crosslinked polymer networks

B Mei, TW Lin, CE Sing, KS Schweizer - The Journal of Chemical …, 2023 - pubs.aip.org
We generalize a microscopic statistical mechanical theory of the activated dynamics of dilute
spherical penetrants in glass-forming liquids to study the influence of crosslinking in polymer …