Ion-specific solvation has fundamental implications in biochemistry, and the thermodynamics and dynamics of aqueous salt solutions have correspondingly been investigated intensively. Nonetheless, there are fundamental unresolved issues in modeling the dynamics of aqueous salt solutions and the related problem of polymers dissolved in these solutions. In particular, experiments show that the sel...

A quantum capacitance is calculated for a single wall carbon nan otube in a eld e ect device The calculation is performed on a base of a continuum model taking into account full microscopics A general ex pression for the atomistic capacitance of a nanotube of arbitrary shape is derived The result is useful for modeling of electromechanical action of a nanotube device and for nanotube electronic...

A wavelet-based multiscale methodology is presented that naturally addresses time scaling in addition to spatial scaling. The method combines recently developed atomistic-continuum models and wavelet analysis. An atomistic one-dimensional harmonic crystal is coupled to a one-dimensional continuum. The methodology is illustrated through analysis of the dispersion relation, which is highly disper...

Quasi-continuum (QC) methods are computational techniques, which reduce the complexity of atomistic simulations in a static setting while keeping information on smallscale structures and effects. The main idea is to couple atomistic and continuum models and thus to obtain quite detailed but still not too expensive numerical simulations. We aim at a mathematically rigorous verification of QC met...

Coarse-grained models are becoming increasingly popular due to their ability to access time and length scales that are prohibitively expensive with atomistic models. However, as a result of decreasing the degrees of freedom, coarse-grained models often have diminished accuracy, representability, and transferability compared with their finer grained counterparts. Uncertainty quantification (UQ) ...

this discrete model can be approximated by a continuous energy defined on special functions with bounded variation. In fact, if we limit the interactions in the sum to the nearest neighbors in the portion of εZ contained in some fixed Ω, and we interpret the values ui as the discretization of a function defined in Ω, then these energies can be studied using the methods of Γ-convergence, and the...

Using updated and improved atomistic models for the polymorphs of calcium carbonate and their constituent ions in solution, we revisit the question of surface energetics and nanoparticle stability. Using a simple lattice-based Monte Carlo scheme, we generate nanoparticle configurations in vacuum for all three biologically relevant polymorphs of calcium carbonate and establish that the bulk ener...

VC 2006 Wiley Periodicals, Inc. Correspondence to: D.E. Discher (E-mail: discher@seas. upenn.edu) ABSTRACT: Atomistic, coarsegrain, and mesoscopic computer simulation methods applied recently to the study of block copolymer assemblies in solution are reviewed. At the atomic level, particle-based simulations have provided insight into specific interactions such as hydrogen bonding between polyme...