[HTML][HTML] A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
The pressure tensor (equivalent to the negative stress tensor) at both microscopic and
macroscopic levels is fundamental to many aspects of engineering and science, including …
macroscopic levels is fundamental to many aspects of engineering and science, including …
Necking and failure of a particulate gel strand: signatures of yielding on different length scales
“Sticky” spheres with a short-ranged attraction are a basic model of a wide range of
materials from the atomic to the granular length scale. Among the complex phenomena …
materials from the atomic to the granular length scale. Among the complex phenomena …
[HTML][HTML] Estimation of bubble cavitation rates in a symmetrical Lennard-Jones mixture by NVT seeding simulations
The liquid–vapor transition starts with the formation of a sufficiently large bubble in the
metastable liquid to trigger the phase transition. Understanding this process is of …
metastable liquid to trigger the phase transition. Understanding this process is of …
Prediction of interfacial shear strength of CNT overwrapped carbon fibers using molecular dynamics and Fourier series decomposition of surface asperities
This paper aims to develop a novel approach to determining the fiber/matrix interfacial shear
strength (IFSS) due to both carbon fiber roughness and the presence of carbon nanotubes …
strength (IFSS) due to both carbon fiber roughness and the presence of carbon nanotubes …
Osmotic pressure and transport coefficient in ultrafiltration: A Monte Carlo study using quantum surface charges
The calculation of the Osmotic Pressure and the Diffusion Coefficient, characterizing the
cake layer developing during the Ultrafiltration (UF) of Bovine Serum Albumin (BSA) …
cake layer developing during the Ultrafiltration (UF) of Bovine Serum Albumin (BSA) …
The importance of reference frame for pressure at the liquid–vapour interface
ER Smith - Molecular Simulation, 2022 - Taylor & Francis
The local pressure tensor is non-unique, a fact which has generated confusion and debate
in the 70 years since the seminal work by Irving Kirkwood. This non-uniqueness is normally …
in the 70 years since the seminal work by Irving Kirkwood. This non-uniqueness is normally …
Investigating surface effect on stress concentration in amorphous carbon materials with nano-scale pores: A molecular dynamics study
This article investigates the impact of nano-scaled pore on the mechanical properties of
amorphous carbon (aC) as a potential anode material for energy storage batteries …
amorphous carbon (aC) as a potential anode material for energy storage batteries …
[HTML][HTML] Equilibrium evaporation coefficients quantified as transmission probabilities for monatomic fluids
Equilibrium molecular dynamics (MD) simulations are used to investigate the liquid/vapor
interface where particle exchange between the liquid and vapor phase is quantified in terms …
interface where particle exchange between the liquid and vapor phase is quantified in terms …
CPL library—a minimal framework for coupled particle and continuum simulation
ER Smith, DJ Trevelyan, E Ramos-Fernandez… - Computer Physics …, 2020 - Elsevier
We present an open-source library for coupling particle codes, such as molecular dynamics
(MD) or the discrete element method (DEM), and grid based computational fluid dynamics …
(MD) or the discrete element method (DEM), and grid based computational fluid dynamics …
Intrinsic Stress Field for Liquid Surfaces
The microscopic stress field inhomogeneity in the interfacial region adjacent to the liquid
surface is the fundamental origin of the liquid surface tension, but because of broadening …
surface is the fundamental origin of the liquid surface tension, but because of broadening …