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There are three fundamental physical processes that gives rise to the morphology of a surface: deposition, surface diffusion and desorption. The characteristics of the interfaces generated by the combination of deposition and surface…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
Microparticles migrate in response to gradients in solute concentration through diffusiophoresis and diffusioosmosis. Merging streams of fluid with distinct solute concentrations is a common strategy for producing a steady concentration…
Surface-enhanced Raman scattering (SERS) is a critical tool for chemical sensing and spectroscopy, and a key question is how to optimally design nanostructures for maximizing SERS. We present fundamental limits on spatially-averaged SERS…
This paper further develops the Method of Matched Sections (MMS), a robust numerical framework for the solution of boundary value problems governed by partial differential equations. It demonstrates its unique applicability to the…
We proposed a simple and efficient modular single-source surface integral equation (SS-SIE) formulation for electromagnetic analysis of arbitrarily connected penetrable and perfectly electrical conductor (PEC) objects in two-dimensional…
A preconditioned, multipole-accelerated, Krylov-subspace iterative algorithm for the electromagnetic scattering analysis of three dimensional (3D), arbitrary shaped dielectric structures composed of single and multi-layered dielectric…
This paper extends a recently proposed robust computational framework for constructing the boundary representation (brep) of the volume swept by a given smooth solid moving along a one parameter family $h$ of rigid motions. Our extension…
Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here…
This paper presents a new single-source surface integral equation (SS-SIE) to model composite penetrable objects. In the proposed formulation, the surface electric and magnetic fields on all interior boundaries are first eliminated through…
We are focusing on bound constrained global optimization problems, whose objective functions are computationally expensive black-box functions and have multiple local minima. The recently popular Metric Stochastic Response Surface (MSRS)…
Accelerating material discovery has tremendous societal and industrial impact, particularly for pharmaceuticals and clean energy production. Many experimental instruments have some degree of automation, facilitating continuous running and…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
We use molecular dynamics (MD) to study the kinetics of surface enrichment (SE) in a stable homogeneous mixture (AB), placed in contact with a surface which preferentially attracts A. The SE profiles show a characteristic double-exponential…
A surface moving mesh method is presented for general surfaces with or without explicit parameterization. The method can be viewed as a nontrivial extension of the moving mesh partial differential equation method that has been developed for…
We study surface effects in amorphous polymer systems by means of computer simulation. In the framework of molecular dynamics, we present two different methods to prepare such surfaces. {\em Free} surfaces are stabilized solely by…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
Small-angle X-ray or neutron scattering (SAXS/SANS/SAS) is widely used to obtain structural information on biomolecules or soft-matter complexes in solution. Deriving a molecular interpretation of the scattering signals requires methods for…
This paper presents a new method, based on the well-known method of moments (MoM), for the numerical electromagnetic analysis of scattering and radiation from metallic or dielectric structures, or both structure types in the same…