An Analytical Coarse-Grained Potential from Integral Equation Theory

J. A. Clark, J. McCarty, M. G. Guenza “Effective Potentials for Representing Polymers in Melts as Chains of Interacting Soft Particles” J. Chem. Phys. 139, 124906 (2013).

A. Clark, J. McCarty, I. Y. Lyubimov, M. G. Guenza “Thermodynamic consistency in variable-level coarse-graining of polymeric liquids” Physical Review Letters 109, 168301-5 (2012).

A. J. Clark, and M. G. Guenza “Mapping of Polymer Melts onto Soft-Colloidal Chains Journal of Chemical Physics 132, 044902-12  (2010).

Thermodynamic Consistency of the Integral Equation Coarse Grained Model

J. McCarty, A. Clark, J. Copperman, and M. G. Guenza “Accurate Determination of the Thermodynamic Properties of Polymer Melts from Highly Coarse-Grained Simulation and Theory” J. Chem. Phys. 140, 204913 (2014).

J. McCarty, A. Clark, I. Y. Lyubimov, M. G. Guenza “Thermodynamic Consistency between Analytical Integral Equation Theory and Coarse-Grained Molecular Dynamics Simulations of Homopolymer Melts” Macromolecules 45, 8482-8493 (2012).

A. Clark, J. McCarty, I. Y. Lyubimov, M. G. Guenza “Thermodynamic consistency in variable-level coarse-graining of polymeric liquids” Physical Review Letters 109, 168301-5 (2012).

Dynamical Reconstruction of Coarse-Grained Dynamics

I. Y. Lyubimov, M.G. Guenza “Theoretical Reconstruction of Realistic Dynamics of Highly Coarse-Grained cis-1,4-Polybutadiene Melts” J. Chem. Phys. 138, 12A546 (2013).

I. Y. Lyubimov, and M. G. Guenza “A First Principle Approach to Rescale the Dynamics of Simulated Coarse-Grained Macromolecular Liquids”, Physical Review E 84, 031801-19 (2011).

I. Y. Lyubimov, J. McCarty, A. Clark, and M. G. Guenza “Analytical Rescaling of Polymer Dynamics from Mesoscale Simulations” Journal of Chemical Physics 132, 2249031-5 (2010).

Coarse-Grained Polymer Mixtures

J. McCarty, and M. G. Guenza “Multiscale Modeling of Polymer Mixtures: Scale Bridging in the Athermal and Thermal Regime” Journal of Chemical Physics 133, 094904-15 (2010).

J. McCarty, I. Y. Lyubimov, and M. G. Guenza “Effective Soft-Core Potentials and Mesoscopic Simulations of Binary Polymer Mixtures” Macromolecules 43, 3964-3979  (2010).

G. Yatsenko, E. J. Sambriski, and M. G. Guenza “Coarse-Grained Description of Polymer Blends as Interacting Soft-Colloidal Particles” Journal of Chemical Physics 122, 054907 (2005).

G. Yatsenko, E. J. Sambriski, M. A. Nemirovskaya, and M. Guenza “Analytical Soft-Core Potentials for Macromolecular Fluids and Mixtures” Physical Review Letters 93, 2578031 (2004).

Integral Equation Coarse-Graining of Block Copolymers

E. J. Sambriski, and M. G. Guenza “Theoretical Coarse-Graining Approach to Bridge Length Scales in Diblock Copolymer Liquids” Physical Review E 76, 051801-13 (2007).