208 citations · 647 across the 42 of their papers we have counts for
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Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute
Artee Bansal, Walter G. Chapman, D. Asthagiri
We derive an expression for the chemical potential of an associating solute in a solvent relative to the value in a reference fluid using the quasichemical organization of the pote…
Mini-grand canonical ensemble: chemical potential in the solvation shell
Purushottam D. Dixit, Artee Bansal, Walter G. Chapman +1
Quantifying the statistics of occupancy of solvent molecules in the vicinity of solutes is central to our understanding of solvation phenomena. Number fluctuations in small `solvat…
Electrostatic and induction effects in the solubility of water in alkanes
D. Asthagiri, A. Valiya Parambathu, Deepti Ballal +1
Experiments show that at 298~K and 1 atm pressure the transfer free energy, , of water from its vapor to liquid normal alkanes () is negative…
Thermodynamics of mixtures of patchy and spherical colloids of different sizes: a multi-body association theory with complete reference fluid information
Artee Bansal, Arjun Valiya Parambathu, D. Asthagiri +2
We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [J. Chem. Phys. 145, 074904 (2016)] tha…
Molecular Dynamics Simulations of NMR Relaxation and Diffusion of Bulk Hydrocarbons and Water
P. M. Singer, D. Asthagiri, W. G. Chapman +1
Molecular dynamics (MD) simulations are used to investigate H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk -CH to -CH hydroc…