5 papers
Effect of Nano-Confinement on NMR Relaxation of Heptane in Kerogen from MD Simulations and Measurements
Arjun Valiya Parambathu, Walter G. Chapman, George J. Hirasaki +2
Kerogen-rich shale reservoirs will play a key role during the energy transition, yet the effects of nano-confinement on the NMR relaxation of hydrocarbons in kerogen are poorly und…
Hydration free energies of polypeptides from popular implicit solvent models versus all-atom simulation results based on molecular quasichemical theory
Rohan S. Adhikari, Arjun Valiya Parambathu, Walter G. Chapman +1
The hydration free energy of a macromolecule is the central property of interest for understanding its distribution over conformations and its state of aggregation. Calculating the…
Elucidating the H NMR relaxation mechanism in polydisperse polymers and bitumen using measurements, MD simulations, and models
Philip M. Singer, Arjun Valiya Parambathu, Xinglin Wang +4
The mechanism behind the H NMR frequency dependence of and the viscosity dependence of for polydisperse polymers and bitumen remains elusive. We elucidate the matte…
Molecular Dynamics Simulations of NMR Relaxation and Diffusion of Heptane Confined in a Polymer Matrix
Arjun Valiya Parambathu, Philip M. Singer, George J. Hirasaki +2
The mechanism behind the NMR surface relaxation and the large / ratio of light hydrocarbons confined in the nano-pores of kerogen remains poorly understood, and consequen…
An Efficient Algorithm for Interfacial Statistical Associating Fluid (iSAFT) in Cylindrical Geometry
Shun Xi, Jinlu Liu, Arjun Valiya Parambathu +2
In this work we present an efficient numerical algorithm for the solution of interfacial statistical associating fluid theory (iSAFT) in cylindrical geometry to facilitate the stud…