Zobrazeno 1 - 10
of 126
pro vyhledávání: '"Marshall, B. D."'
Autor:
Marshall, B. D.
Publikováno v:
Condensed Matter Physics, 2021, Vol.24, No.3, 33602: 1-8
An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution is closed,
Externí odkaz:
http://arxiv.org/abs/2110.04575
Autor:
Marshall, B. D.
This document outlines the development of numerous new theoretical approaches to model associating fluids. For a detailed abstract please see page ii.
Comment: PhD dissertation
Comment: PhD dissertation
Externí odkaz:
http://arxiv.org/abs/1405.1775
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 such that the equation of state is bond angle dependent. Here the bond
Externí odkaz:
http://arxiv.org/abs/1404.0919
Autor:
Marshall, B. D., Chapman, W. G.
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 which can bond a maximum of twice (divalent). Colloids are treated as hard
Externí odkaz:
http://arxiv.org/abs/1403.4133
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's thermodynamic per
Externí odkaz:
http://arxiv.org/abs/1310.3513
Autor:
Marshall, B. D., Chapman, W. G.
Publikováno v:
Soft Matter, 2013, 9, 11346
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 with spherically symmetric attractions (s colloids) to the case that the
Externí odkaz:
http://arxiv.org/abs/1309.5602
Autor:
Marshall, B. D., Chapman, W. G.
Publikováno v:
J. Chem. Phys. 139, 214106 (2013)
We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi - density formalism. We specifically consider the case of an associating hard sphere with two association sites and
Externí odkaz:
http://arxiv.org/abs/1309.4758
Publikováno v:
J. Chem. Phys. 138, 204908 (2013)
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. The theory is validated for the case of an associating 4-mer fluid in
Externí odkaz:
http://arxiv.org/abs/1308.6515
Publikováno v:
J. Chem. Phys. 136, 154103 (2012)
Using the framework of Wertheim's thermodynamic perturbation theory we develop the first density functional theory which accounts for intramolecular association in chain molecules. To test the theory new Monte Carlo simulations are performed at a flu
Externí odkaz:
http://arxiv.org/abs/1308.6510
Autor:
Marshall, B. D., Chapman, W. G.
Publikováno v:
Phys. Rev. E 87, 052307 (2013)
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 simulations that as bond angle is varied various modes of association b
Externí odkaz:
http://arxiv.org/abs/1308.5449