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Treating random sequential addition via the replica method
Ryan B. Jadrich, Beth A. Lindquist, Thomas M. Truskett
While many physical processes are non-equilibrium in nature, the theory and modeling of such phenomena lag behind theoretical treatments of equilibrium systems. The diversity of po…
The Role of Pressure in Inverse Design for Assembly
Beth A. Lindquist, Ryan B. Jadrich, Michael P. Howard +1
Isotropic pairwise interactions that promote the self assembly of complex particle morphologies have been discovered by inverse design strategies derived from the molecular coarse-…
Inverse Design for Self Assembly via On-the-Fly Optimization
Beth A. Lindquist, Ryan B. Jadrich, Thomas M. Truskett
Inverse methods of statistical mechanics have facilitated the discovery of pair potentials that stabilize a wide variety of targeted lattices at zero temperature. However, such met…
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…
Generalized Rosenfeld scalings for tracer diffusivities in not-so-simple fluids: Mixtures and soft particles
William P. Krekelberg, Mark J. Pond, Gaurav Goel +3
Rosenfeld [Phys. Rev. A 15, 2545 (1977)] noticed that casting transport coefficients of simple monatomic, equilibrium fluids in specific dimensionless forms makes them approximatel…
Available states and available space: Static properties that predict dynamics of confined fluids
Gaurav Goel, William P. Krekelberg, Mark J. Pond +4
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport co…
Tuning density profiles and mobility of inhomogeneous fluids
Gaurav Goel, William P. Krekelberg, Jeffrey R. Errington +1
Density profiles are the most common measure of inhomogeneous structure in confined fluids, but their connection to transport coefficients is poorly understood. We explore via simu…
Effects of lengthscales and attractions on the collapse of hydrophobic polymers in water
Manoj V. Athawale, Gaurav Goel, Tuhin Ghosh +2
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale o…
Using Available Volume to Predict Fluid Diffusivity in Random Media
Jeetain Mittal, Jeffrey R. Errington, Thomas M. Truskett
We propose a simple equation for predicting self-diffusivity of fluids embedded in random matrices of identical, but dynamically frozen, particles (i.e., quenched-annealed systems)…
Relationship between thermodynamics and dynamics of supercooled liquids
Jeetain Mittal, Jeffrey R. Errington, Thomas M. Truskett
Diffusivity, a measure for how rapidly a fluid self-mixes, shows an intimate, but seemingly fragmented, connection to thermodynamics. On one hand, the "configurational" contributio…
Thermodynamics predicts how confinement modifies hard-sphere dynamics
Jeetain Mittal, Jeffrey R. Errington, Thomas M. Truskett
We study how confining the equilibrium hard-sphere fluid to restrictive one- and two-dimensional channels with smooth interacting walls modifies its structure, dynamics, and entrop…
Intrinsic vulnerabilities to mechanical failure in nanoscale films
Pooja Shah, Thomas M. Truskett
We use molecular simulations to explore how sample dimensions and interfacial properties impact some generic aspects of the mechanical and structural behavior of nanoconfined mater…
Is Random Close Packing of Spheres Well Defined?
Salvatore Torquato, Thomas M. Truskett, Pablo G. Debenedetti
Despite its long history, there are many fundamental issues concerning random packings of spheres that remain elusive, including a precise definition of random close packing (RCP).…
Triangle Distribution and Equation of State for Classical Rigid Disks
Dorothea K. Stillinger, Frank H. Stillinger, Salvatore Torquato +2
The triangle distribution function f^(3) for three mutual nearest neighbors in the plane describes basic aspects of short-range order and statistical thermodynamics in two-dimensio…