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physics.chem-ph2022
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…
cond-mat.soft2022
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…