83 citations · 238 across the 7 of their papers we have counts for
7 papers
Local structure-mobility relationships of confined fluids reverse upon supercooling
Jonathan A. Bollinger, Avni Jain, James Carmer +1
We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by…
Tuning structure and mobility of solvation shells surrounding tracer additives
James Carmer, Avni Jain, Jonathan A. Bollinger +2
Molecular dynamics simulations and a stochastic Fokker-Planck equation based approach are used to illuminate how position-dependent solvent mobility near one or more tracer particl…
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…
Perspective: Inverse methods for material design
Avni Jain, Jonathan A. Bollinger, Thomas M. Truskett
In this Perspective, we highlight several recent studies that illustrate how inverse strategies using appropriate physical models and computational methods can address complex mate…
Fine discretization of pair interactions and an approximate analytical strategy for predicting equilibrium behavior of complex fluids
Kyle B. Hollingshead, Avni Jain, Thomas M. Truskett
We study whether fine discretization (i.e., terracing) of continuous pair interactions, when used in combination with first-order mean-spherical approximation theory, can lead to a…
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…