205 citations · 1.9k across the 24 of their papers we have counts for
24 papers
Dimensionality and design of isotropic interactions that stabilize honeycomb, square, simple cubic, and diamond lattices
Avni Jain, Jeffrey R. Errington, Thomas M. Truskett
We use inverse methods of statistical mechanics and computer simulations to investigate whether an isotropic interaction designed to stabilize a given two-dimensional (2D) lattice…
Predicting how nanoconfinement changes the relaxation time of a supercooled liquid
Trond S. Ingebrigtsen, Jeffrey R. Errington, Thomas M. Truskett +1
The properties of nanoconfined fluids can be strikingly different from those of bulk liquids. A basic unanswered question is whether the equilibrium and dynamic consequences of con…
Phase Behavior of Materials with Isotropic Interactions Designed by Inverse Strategies to Favor Diamond and Simple Cubic Lattice Ground States
Avni Jain, Jeffrey R. Errington, Thomas M. Truskett
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor d…
Inverse design of simple pairwise interactions with low-coordinated 3D lattice ground states
Avni Jain, Jeffrey R. Errington, Thomas M. Truskett
We demonstrate that inverse statistical mechanical optimization can be used to discover simple (e.g., short-range, isotropic, and convex-repulsive) pairwise interparticle potential…
Enhancing tracer diffusivity by tuning interparticle interactions and coordination shell structure
James Carmer, Gaurav Goel, Mark J. Pond +2
This study uses a combination of stochastic optimization, statistical mechanical theory, and molecular simulation to test the extent to which the long-time dynamics of a single tra…
Impact of surface roughness on diffusion of confined fluids
William P. Krekelberg, Vincent K. Shen, Jeffrey R. Errington +1
Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore…