92 citations · 140 across the 6 of their papers we have counts for
6 papers
Study of the Molecular Level Mechanism of Nanoscale Alternating Current Electrohydrodynamic Flow
Sobin Alosious, Fiach Antaw, Matt Trau +2
This study investigates the molecular-level mechanism of Alternating Current Electrohydrodynamic (AC-EHD) flow in nanopores under high-frequency conditions, using molecular dynamic…
Local temperature measurement in molecular dynamics simulations with rigid constraints
Stephen Sanderson, Shern R. Tee, Debra J. Searles
Constraining molecules in simulations (such as with constant bond lengths and/or angles) reduces their degrees of freedom (DoF), which in turn affects temperature calculations in t…
Interfacial Thermal Transport and Electrical Performance of Supercapacitors with Graphene/Carbon Nanotube Composite Electrodes
Sobin Alosious, Shern R. Tee, Debra J. Searles
Advanced supercapacitors have great potential to transform how we store and utilize energy, leading to more efficient and sustainable energy systems. This study reveals the structu…
Constant Potential and Constrained Charge Ensembles for Simulations of Conductive Electrodes
Shern Ren Tee, Debra J. Searles
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at…
ELECTRODE: An electrochemistry package for atomistic simulations
Ludwig J. V. Ahrens-Iwers, Mathijs Janssen, Shern R. Tee +1
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been succ…
Fully Periodic, Computationally Efficient Constant Potential Molecular Dynamics Simulations of Ionic Liquid Supercapacitors
Shern R. Tee, Debra J. Searles
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to mode…