Keith E. Gubbins

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Krigbaum, W. R.; Carpenter, D. K. Phase Equilibria in PolymerLiquid 1-Liquid 2 Systems. J. Polym. Sci. 1954, 14, 241-259. Morton, M.; Kaizerman, S.; Altier, M. W. Swelling of Latex Particles. J . Colloid Interface Sci. 1954,9, 300-312. Poehlein, G. W.; Dougherty, D. J. Continuous Emulsion Polymerization. Rubber Chem. Technol. 1977, 30 (3), 601-640.(More)
This work focuses on the dynamic properties and energetics of the protein/peptide drug during its transport through carbon nanotubes (CNTs). A systematic study was performed on the interaction between the peptide and the CNTs. In the molecular dynamics (MD) simulations, the protein/peptide molecule Zadaxin is observed to be encapsulated inside the nanotube(More)
We apply a simulation protocol based on the reverse Monte Carlo (RMC) method, which incorporates an energy constraint, to model porous carbons. This method is called hybrid reverse Monte Carlo (HRMC), since it combines the features of the Monte Carlo and reverse Monte Carlo methods. The use of the energy constraint term helps alleviate the problem of the(More)
We present a review of experimental, theoretical, and molecular simulation studies of confinement effects on freezing and melting. We consider both simple and more complex adsorbates that are confined in various environments (slit or cylindrical pores and also disordered porous materials). The most commonly used molecular simulation, theoretical and(More)
We present a simulation study of the adsorption mechanism of water in a realistic carbon structure. Water molecules are modeled using a recently developed fixed-point charge water model optimized to the vapor-liquid coexistence properties.1 Reverse Monte Carlo techniques2 are used to generate a realistic porous carbon model composed of graphitic(More)
We investigate the physical meaning of coarse-grained beads generated by coarse graining of nonbonded particles such as solvent molecules in a solution. Starting from the partition function, we analytically coarse grain an N-particle fluid to a system containing N-2 of the original particles plus a bead representing the two remaining particles. As a direct(More)
This paper is devoted to equilibrium molecular-dynamics (MD) simulations of a fully atomistic model of binary mixtures of water (component 1) and ethanol (component 2). We investigate ways to extract from these simulations effective, pairwise additive potentials suitable to describe the interactions between coarse-grained molecules (i.e., beads) in(More)
A molecular simulation method to study the dynamics of chemically reacting mixtures is presented. The method uses a combination of stochastic and dynamic simulation steps, allowing for the simulation of both thermodynamic and transport properties. The method couples a molecular dynamics simulation cell (termed dynamic cell) to a reaction mixture simulation(More)
We report experimental measurements of the melting and freezing behavior of fluids in nano-porous media. The experimental studies are for nitrobenzene in the silica based pores of controlled pore glass (CPG), Vycor and MCM-41. Dielectric relaxation spectroscopy was used to determine melting points and the orientational relaxation times of the nitrobenzene(More)