(717f) Thermodynamic Perturbation Theory and Property Network for Coarse Grain DNA Model
AIChE Annual Meeting
Thursday, November 17, 2016 - 2:05pm to 2:24pm
The residual Helmholtz free energy of the resulting aqueous DNA system including counterions is derived, and used to obtain expressions for a variety of properties including osmotic coefficient and viscosity of the solution and diffusivity of DNA in water as functions of DNA fragment length. Several illustrations are given to highlight key points, and suggestions are made on how the model can be improved by considering heteronuclear segments and bond angle dependence
 Marshall, B. and W. G. Chapman, Three Branched Chain Equations of State Based on Wertheimâ??s Perturbation Theory, J. Chem. Phys. 138, 174109 (2013).
 Blas, F. J. and L. F. Vega, Thermodynamic Properties and Phase Equilibria of Branched Chain Fluids Using First- and Second-Order Wertheimâ??s Thermodynamic Perturbation Theory, J. Chem. Phys. 115, 3906-3915 (2001).
 Gow, A. S. and R. B. Kelly, Twenty-One New Theoretically Based Cubic Equations of State for Athermal Hard-Sphere Chain Pure Fluids and Mixtures, AIChE Journal 61, 1677-1690 (2015).
Figure 1. Homonuclear hard-sphere branched chain coarse grained model of DNA including dispersion, electrostatic interactions and hydrogen bonding.