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In this work we develop a simple equivalent circuit model (ECM) that predicts the spectral response of a lumped-element loaded single patterned layer reflective metasurface. The proposed ECM maintains accuracy across varying design…
Research in cell biology is steadily contributing new knowledge about many different aspects of physiological processes like polymerization, both with respect to the involved molecular structures as well as their related function.…
This paper presents an improved immersed moving boundary model (IBM) for solving complex fluid-particle interactions in a coupled lattice Boltzmann method (LBM) and an adhesive discrete element method (DEM), using the "partially saturated…
Metasurfaces are planar structures that can manipulate the amplitude, phase and polarization (APP) of light at subwavelength scale. Although various functionalities have been proposed based on metasurface, a most general optical control,…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
Coarse-grained simulations of conjugated polymers have become a popular way of investigating the device physics of organic photovoltaics. While UV-Vis spectroscopy remains one of key experimental methods for the interrogation of these…
We present here the MsSpec Dielectric Function module (MsSpec-DFM), which generates dielectric functions in an electron gas or a liquid, either isolated or embedded into an environment. In addition to standard models such as the plasmon…
A continuum electromechanical model is proposed to describe the membrane curvature induced by electrostatic interactions in a solvated protein-membrane system. The model couples the macroscopic strain energy of membrane and the…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Multicomponent multiphase reactive transport processes with dissolution-precipitation are widely encountered in energy and environment systems. A pore-scale two-phase multi-mixture model based on the lattice Boltzmann method (LBM) is…
We briefly review recent theoretical and simulation studies of charged colloidal dispersions in alternating electric fields (AC fields). The response of single colloid to an external field can be characterized by a complex polarizability,…
We construct the complete structural phase diagram of polymer adsorption at substrates with attractive stripe-like patterns in the parameter space spanned by the adsorption affinity of the stripes and temperature. Results were obtained by…
Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…
We consider a layered system of fermionic molecules with permanent dipole moments aligned by an external field. The dipole interactions between fermions in adjacent layers are attractive and induce inter-layer pairing. Due to competition…
Most organic and inorganic surfaces (e.g., glass, nucleic acids or lipid membranes) become charged in aqueous solutions. The resulting ionic distribution induces effective interactions between the charged surfaces. Stacks of like-charged…
Multiplex networks are increasingly common across diverse domains, motivating the development of clustering methods that uncover patterns at multiple levels. Existing approaches typically focus on clustering either entire networks or nodes…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…