Related papers: Nudged Elastic Membranes for Constructing Reduced …
A method is described for embedding a deformable, elastic, membrane within a lattice Boltzmann fluid. The membrane is represented by a set of massless points which advect with the fluid and which impose forces on the fluid which are derived…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
A new finite element method (FEM) using meshes that do not necessarily align with the interface is developed for two- and three-dimensional anisotropic elliptic interface problems with nonhomogeneous jump conditions. The degrees of freedom…
In this paper, we introduce the Phantom Domain Finite Element Method (PDFEM), a novel computational approach tailored for the efficient analysis of heterogeneous and composite materials. Inspired by fictitious domain methods, this method…
A framework is developed to allow emulsification to be used to fabricate functional structures from, and study the properties of, pristine layered nanosheets. Liquid-exfoliated few-layer graphene and MoS2 are demonstrated to stablize…
Potential energy surfaces and fission barriers of superheavy nuclei are analyzed in the macroscopic-microscopic model. The Lublin-Strasbourg Drop (LSD) is used to obtain the macroscopic part of the energy, whereas the shell and pairing…
Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and high-energy barriers between stable states.…
A shape sensitive, variational approach for the matching of surfaces considered as thin elastic shells is investigated. The elasticity functional to be minimized takes into account two different types of nonlinear energies: a membrane…
Recent advancements in 3D Gaussian Splatting (3DGS), which lead to high-quality novel view synthesis and accelerated rendering, have remarkably improved the quality of radiance field reconstruction. However, the extraction of mesh from a…
We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates…
The proton exchange membrane fuel cell (PEMFC) output relies on the transport behavior within the cathode gas channels. Current designs remain inadequate as they often rely on heuristic modifications of existing layouts or designer…
This paper introduces a new learning-based method, NASM, for anisotropic surface meshing. Our key idea is to propose a graph neural network to embed an input mesh into a high-dimensional (high-d) Euclidean embedding space to preserve…
Breakthroughs in aerodynamic optimization have made it possible to develop efficient modes of transport with lesser exploitation of valuable resources. This makes it crucial for technical professionals such as engineers and scientists to…
Systems comprising a turbulent channel flow overlaying a permeable bed can be found in a variety of industrial and natural applications (e.g. urban planning, fracking, submerged vegetation). One important realization of this system is at…
In this paper, phase field models are developed for multi-component vesicle membranes with different lipid compositions and membranes with free boundary. These models are used to simulate the deformation of membranes under the elastic…
Elliptic Partial Differential Equations (PDEs) play a central role in computing the equilibrium conditions of physical problems (heat, gravitation, electrostatics, etc.). Efficient solutions to elliptic PDEs are also relevant to computer…
Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method…
Discrete flow mapping was recently introduced as an efficient ray based method determining wave energy distributions in complex built up structures. Wave energy densities are transported along ray trajectories through polygonal mesh…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…