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Recent Applications of Mesoscale Modeling to Nanotechnology and Drug Delivery

A. Maiti, J. Wescott, P. Kung and G. Goldbeck-Wood
Accelrys Inc., US

mesoscale modeling, nanocomposites, drug delivery, nanoporous membranes

Technologically important nanomaterials come in all shapes and sizes. They can range from small molecules to complex composites and mixtures. Depending upon the spatial dimensions of the system and properties under investigation, computer modeling of such materials can range from first-principles Quantum Mechanics, to Forcefield-based Molecular Mechanics, to mesoscale simulation methods. Mesoscale simulations have traditionally been used to investigate structural morphology of polymer in solution, melts and blends. Recently we have been pushing such modeling methods to important areas of Nanotechnology and Drug delivery that are well out of reach of classical molecular dynamics. This talk will summarize our efforts in three important emerging areas: (1) polymer-nanotube composites [1]; (2) drug diffusivity through cell membranes [2]; and (3) nanoporous membranes [2]. The first two applications are based on a bead-spring-based approach as encoded in Accelrys’ Dissipative Particle Dynamics (DPD) module [3]. The last application used density-based Mesoscale modeling as implemented in the Mesodyn module [4]. Associated theoretical developments including, implementation of an angle-dependent term representing bending rigidity of carbon nanotubes [1], scaling of DPD interaction parameters with bead-size [5], and extraction of realistic interfacial tension of immiscible liquids [5] will be discussed. A finite-element method [6] for computing important material properties from the mesoscale morphology will also be described. References: 1. A. Maiti, J. Wescott, and P. Kung, Molecular Simulation (2004), in press. 2. A. Maiti, J. Wescott, and G. Goldbeck-Wood, Int. J. Nanotech. (2005), in press. 3. 4. 5. A. Maiti and S. McGrother, J. Chem. Phys. 120, 1594 (2004). 6. A. A. Gusev Macromolecules 34, 3081 (2001).

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