5av Molecular Simulation and Computational Design of Materials for Energy and Environmental Applications

Ahmed E. Ismail, Performance Assessment and Decisions Analysis Department, Sandia National Laboratories, 4100 National Parks Hwy, Carlsbad, NM 88220

The rapid increase in computational power obtained in recent years now allows for the design and targeting of materials to specific applications. Two major application areas that will be of increasing importance in the coming decades will be energy and the environment. In particular, there will be a need to study the transport and storage of advanced fuels for nuclear and consumer applications, as well as the design of materials useful for environmental remediation of targeted contaminants. Experience with both Monte Carlo and molecular dynamics simulations of polymers and polymer-water interfaces [1-5], as well as algorithm development and implementation [6-8], provides us with the tools and experience necessary to branch into these application areas and the flexibility to extend into new fields as they arise.

References

[1] A. E. Ismail, G. C. Rutledge, and G. Stephanopoulos. Topological coarse-graining of polymer chains using Wavelet-Accelerated Monte Carlo. I. Freely-jointed chains. J. Chem. Phys., 122, 234901 (2005).

[2] A. E. Ismail, G. C. Rutledge, and G. Stephanopoulos. Topological coarse-graining of polymer chains using Wavelet-Accelerated Monte Carlo. II. Self-avoiding chains. J. Chem. Phys., 122, 234902 (2005).

[3] A. E. Ismail, G. S. Grest, and M. J. Stevens. Structure and dynamics of water near the interface with oligo(ethylene oxide) self-assembled monolayers. Langmuir, 23, 8508 (2007).

[4] A. E. Ismail, M. Tsige, P.J. in 't Veld and G.S. Grest. Surface tension of normal and branched alkanes. Mol. Phys., 105, 3155 (2007).

[5] A. E. Ismail, G. S. Grest, and M. J. Stevens. Capillary waves at the liquid-vapor interface and the surface tension of water. J. Chem. Phys., 125, 014702 (2006).

[6] P. J. in 't Veld, A.E. Ismail, and G. S. Grest. Application of Ewald summations to long-range dispersion forces. J. Chem. Phys. 127, 144711 (2007).

[7] A. E. Ismail, G. C. Rutledge, and G. Stephanopoulos. Multiresolution analysis in statistical mechanics. I. Using wavelets to calculate thermodynamic properties. J. Chem. Phys., 118, 4414 (2003).

[8] A. E. Ismail, G. Stephanopoulos, and G. C. Rutledge. Multiresolution analysis in statistical mechanics. II. The wavelet transform as a basis for Monte Carlo simulations on lattices. J. Chem. Phys., 118, 4424 (2003).