88 citations · 388 across the 27 of their papers we have counts for
15 papers · 1 filter
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…
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…
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…
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.…
Thermodynamic perturbation theory for associating fluids with small bond angles: Effects of steric hindrance, ring formation and double bonding
B. D. Marshall, W. G. Chapman
We develop the first comprehensive approach to model associating fluids with small bond angles using Wertheim's perturbation theory. We show theoretically and through monte carlo s…
Molecular theory for the phase equilibria and cluster distribution of associating fluids with small bond angles
B. D. Marshall, W. G. Chapman
We develop a new theory for associating fluids with multiple association sites. The theory accounts for small bond angle effects such as steric hindrance, ring formation and double…
Molecular Theory for Self Assembling Mixtures of Patchy Colloids and Colloids with Spherically Symmetric Attractions: The Single Patch Case
B. D. Marshall, W. G. Chapman
In this work we develop the first theory to model self assembling mixtures of single patch colloids and colloids with spherically symmetric attractions. In the development of the t…