121 citations · 346 across the 5 of their papers we have counts for
6 papers
Martini coarse-grained model for clay-polymer nanocomposites
Parvez khan, Gaurav Goel
We have developed a coarse-grained (CG) model of a polymer-clay system consisting of organically modified montmorillonite nanoclay as the nanoparticle in accordance with the MARTIN…
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…
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…