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

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).