88 citations · 388 across the 27 of their papers we have counts for
27 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…
Molecular dynamics simulations of H NMR relaxation in Gd--aqua
Philip M. Singer, Arjun Valiya Parambathu, Thiago J. Pinheiro dos Santos +5
Atomistic molecular dynamics simulations are used to investigate H NMR relaxation of water from paramagnetic Gd ions in solution at 25C. Simulations of t…
H-NMR Dipole-Dipole Relaxation in Fluids: Relaxation of Individual H-H Pairs versus Relaxation of Molecular Modes
D. Asthagiri, Walter G. Chapman, George J. Hirasaki +1
The intra-molecular H-NMR dipole-dipole relaxation of molecular fluids has traditionally been interpreted within the Bloembergen-Purcell-Pound (BPP) theory of NMR intra-molecul…
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…
NMR Spin-Rotation Relaxation and Diffusion of Methane
Philip M. Singer, D. Asthagiri, Walter G. Chapman +1
The translational-diffusion coefficient and the spin-rotation contribution to the H NMR relaxation time for methane (CH) are investigated using MD (molecular…
Role of Internal Motions and Molecular Geometry on the NMR Relaxation of Hydrocarbons
Philip M. Singer, Dilip Asthagiri, Zeliang Chen +3
The role of internal motions and molecular geometry on H NMR relaxation times in hydrocarbons is investigated using MD (molecular dynamics) simulations of the autocor…
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…
Stabilized density gradient theory algorithm for modeling interfacial properties of pure and mixed systems
Xiaoqun Mu, Florian Frank, Faruk O. Alpak +1
Density gradient theory (DGT) allows fast and accurate determination of surface tension and density profile through a phase interface. Several algorithms have been developed to app…
Structure and thermodynamics of a mixture of patchy and spherical colloids: a multi-body association theory with complete reference fluid information
Artee Bansal, D. Asthagiri, Kenneth R. Cox +1
A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundament…
Incorporating multi-body effects in SAFT by improving the description of the reference system. I. Mean activity correction for cluster integrals in the reference system
Artee Bansal, D. Asthagiri, K. R. Cox +1
A system of patchy colloidal particles interacting with a solute that can associate multiple times in any direction is a useful model for patchy colloidal mixtures. Despite the sim…
Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation
B. D. Marshall, Amin Haghmoradi, W. G. Chapman
In this paper we develop a thermodynamic perturbation theory for two site associating fluids which exhibit bond cooperativity. We include both steric hindrance and ring formation s…
Thermodynamic perturbation theory for self-assembling mixtures of divalent single patch colloids
B. D. Marshall, W. G. Chapman
In this work we extend Wertheim's thermodynamic perturbation theory (TPT) to binary mixtures (species A and species B) of patchy colloids where each species has a single patch whic…
Classical density functional theory for associating fluids in orienting external fields
B. D. Marshall, W. G. Chapman, M. M. Telo da Gama
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmhol…
Thermodynamic perturbation theory for self assembling mixtures of multi - patch colloids and colloids with spherically symmetric attractions
B. D. Marshall, W. G. Chapman
In this paper we extend our previous theory [B. D. Marshall and W.G. Chapman, J. Chem. Phys. 139, 104904 (2013)] for mixtures of single patch colloids (p colloids) and colloids wit…
Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids
B. D. Marshall, W. G. Chapman
We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi - density formalism. We specifically consider…
A Monte Carlo density functional theory for the competition between inter and intramolecular association in inhomogeneous fluids
B. D. Marshall, A. J. Garcia-Cuellar, W. G. Chapman
A monte carlo density functional theory is developed for chain molecules which both intra and intermolecularly associate. The approach can be applied over a range of chain lengths.…
A perturbation density functional theory for the competition between inter and intramolecular association
B. D. Marshall, A. J. Garcia-Cuellar, W. G. Chapman
Using the framework of Wertheim's thermodynamic perturbation theory we develop the first density functional theory which accounts for intramolecular association in chain molecules.…