Related papers: Application of the level-set method to the implici…
In this paper, we propose an efficient sieving based secant method to address the computational challenges of solving sparse optimization problems with least-squares constraints. A level-set method has been introduced in [X. Li, D.F. Sun,…
In this paper, we present a second-order accurate finite-difference method for solving convectiondiffusion equations with interfacial jumps on a moving interface. The proposed method is constructed under a semi-Lagrangian framework for…
In this paper, we define new unfitted finite element methods for numerically approximating the solution of surface partial differential equations using bulk finite elements. The key idea is that the $n$-dimensional hypersurface, $\Gamma…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
Transformer-based models have achieved remarkable success, but their core components, Transformer layers, are largely heuristics-driven and engineered from the bottom up, calling for a prototypical model with high interpretability and…
Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For instance, polar and protic solvents can…
We provide a new approach for computing integrals over hypersurfaces in the level set framework. The method is based on the discretization (via simple Riemann sums) of the classical formulation used in the level set framework, with the…
We address the response of a random heteropolymer to preferential solvation of certain monomer types at the globule-solvent interface. For each set of monomers that can comprise the molecule's surface, we represent the ensemble of allowed…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
This paper introduces a Particle Flow Map Level Set (PFM-LS) method for high-fidelity interface tracking. We store level-set values, gradients, and Hessians on particles concentrated in a narrow band around the interface, advecting them via…
We propose a new model for estimating the free energy of forming a molecular cavity in a solvent, by assuming this energy is dominated by the electrostatic energy associated with creating the static (interface) potential inside the cavity.…
In this article, we present a new data-driven shape optimization approach for implicit hydrofoil morphing via a polynomial perturbation of parametric level set representation. Without introducing any change in topology, the hydrofoil…
The effective mixing behavior of solutes in porous media is fundamentally connected to the development of a local mixing interface between the two initial solutions, which is characterized by a complex lamellar structure. The deformation of…
We present a two-phase field model and a hybrid particle-phase field model to simulate dilute colloidal sedimentation and flotation near a liquid-gas interface (or fluid-fluid interface in general). Both models are coupled to the…
We consider a regularization concept for the solution of ill--posed operator equations, where the operator is composed of a continuous and a discontinuous operator. A particular application is level set regularization, where we develop a…
In this paper, a shallow Ritz-type neural network for solving elliptic equations with delta function singular sources on an interface is developed. There are three novel features in the present work; namely, (i) the delta function…
We propose a novel level set-based topology optimization for micropolar solids subjected to thermo-mechanical loading. To capture the size effects, we have incorporated the microstructural length-scale information into the level set-based…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
We propose and analyse a novel surface finite element method that preserves the invariant regions of systems of semilinear parabolic equations on closed compact surfaces in $\mathbb{R}^3$ under discretisation. We also provide a…
Nonequilibrium interfacial thermodynamics is formulated in the presence of surface reactions for the study of diffusiophoresis in isothermal systems. As a consequence of microreversibility and Onsager-Casimir reciprocal relations,…