Related papers: Identifying interfacial molecules in nonplanar int…
Interstellar molecules, which play an important role in astrochemistry, are identified using observed spectral lines. Despite the advent of spectral analysis tools in the past decade, the identification of spectral lines remains a tedious…
Using an interface inserted in a background mesh is an alternative way of constructing a complex geometrical shape with a relative low meshing efforts. However, this process may require special treatment of elements cut by the interface.…
An original boundary integral formulation is proposed for the problem of a semi-infinite crack at the interface between two dissimilar elastic materials in the presence of heat flows and mass diffusion. Symmetric and skew-symmetric weight…
We devise a new time-stepping algorithm for two-dimensional nonlinear unsteady surface and interfacial waves. The algorithm uses Cauchy's integral formula, which only requires information on the interface, to solve Laplace equation by using…
Precise representations of 3D faces are beneficial to various computer vision and graphics applications. Due to the data discretization and model linearity, however, it remains challenging to capture accurate identity and expression clues…
Recent results on supercomputers show that beyond 65K cores, the efficiency of molecular dynamics simulations of interfacial systems decreases significantly. In this paper, we introduce a dynamic cutoff method (DCM) for interfacial systems…
In this paper, we consider a new framework for particle filtering under model uncertainty that operates beyond the scope of Markovian switching systems. Specifically, we develop a novel particle filtering algorithm that applies to general…
With molecular simulation for water and a tunable hydrophobic substrate, we apply the instantaneous interface construction [A. P. Willard and D. Chandler, J. Phys. Chem. B, 114, 1954 (2010)] to examine the similarity between a water-vapor…
We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning interatomic potential (moment tensor potential) to…
The geometric state of a flat boundary is frequently described using the so-called macroscopic parameters. They are a principal tool for dealing with interfaces at the continuous scale. The paper describes a new method for macroscopic…
The main focus of this paper is a nonparametric filtering technique for the estimation of interface geometry in bulk materials obtainable from modern imaging measurements. The filtering methodology relies on an assumed hierarchy of…
Living organisms rely on molecular networks, such as gene circuits and signaling pathways, for information processing and robust decision-making in crowded, noisy environments. Recent advances show that interacting biomolecules…
We introduce a new and general continuum thermodynamic framework for the mathematical analysis and computation of adsorption on dynamic interfaces. To the best of our knowledge, there is no formulation available that accounts for the…
A second-order face-centred finite volume strategy on general meshes is proposed. The method uses a mixed formulation in which a constant approximation of the unknown is computed on the faces of the mesh. Such information is then used to…
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…
Defined mathematically as critical points of surface area subject to a volume constraint, constant mean curvatures (CMC) surfaces are idealizations of interfaces occurring between two immiscible fluids. Their behavior elucidates phenomena…
Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for optimal interface design. Here we introduce a…
The immersed interface method (IIM) for fluid-structure interaction imposes discontinuities in the fluid stress along immersed boundaries that are generated by forces concentrated along those boundaries. For a viscous incompressible fluid,…
The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of small molecules from their molecular structure is a central problem in medicinal chemistry with great practical importance in drug discovery.…
A trigonometric interpolation algorithm for non-periodic functions has been recently proposed and applied to study general ordinary differential equation (ODE). This paper enhances the algorithm to approximate functions in $2$-dim space.…