Related papers: Robust chemical solver for fully-implicit simulati…
High-accuracy, high-efficiency physics-based fluid-solid interaction is essential for reality modeling and computer animation in online games or real-time Virtual Reality (VR) systems. However, the large-scale simulation of incompressible…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
An improved numerical solver for the unified solution of compressible and incompressible fluids involving interfaces is proposed. The present method is based on the CIP-CUP (Cubic Interpolated Propagation / Combined, Unified Procedure)…
Multiphase systems are ubiquitous in engineering, biology, and materials science, where understanding their complex interactions and rheological behavior is crucial for advancing applications ranging from emulsion stability to cellular…
Unraveling the relation between the chemical structure of small drug-like compounds and their rate of passive permeation across lipid membranes is of fundamental importance for pharmaceutical applications. The elucidation of a comprehensive…
The classical approach to visualizing a flow, in terms of its streamlines, motivates a topological/soft-analytic argument for constrained variational equations. In its full generality, that argument provides an explicit formula for…
Encapsulation of chemicals using polymer membranes enables to control their transport and delivery for applications such as agrochemistry or detergency. To rationalize the design of polymer capsules, it is necessary to understand how the…
In this study, we develop computational models and methodology for accurate multi-component-flow simulation in under-resolved multi-scale porous structures. It is generally impractical to fully resolve the flow in porous structures with…
Analyzing complex fluid flow problems that involve multiple coupled domains, each with their respective set of governing equations, is not a trivial undertaking. Even more complicated is the elaborate and tedious task of specifying the…
We propose a novel framework for simulating ink as a particle-laden flow using particle flow maps. Our method addresses the limitations of existing flow-map techniques, which struggle with dissipative forces like viscosity and drag, thereby…
Interfaces between two fluids are ubiquitous and of special importance for industrial applications, e.g., stabilisation of emulsions. The dynamics of fluid-fluid interfaces is difficult to study because these interfaces are usually…
Implicit solvent, coarse-grained models with pairwise interactions can access the largest length and time scales in molecular dynamics simulations, owing to the absence of interactions with a huge number of solvent particles, the smaller…
Techniques for simulating molecules whose conformations satisfy constraints are presented. A method for selecting appropriate moves in Monte Carlo simulations is given. The resulting moves not only obey the constraints but also maintain…
In this article, we implement a recently developed non-equilibrium chemical kinetics model \cite{singhmodeldevelopment2019} based on \textit{ab initio} simulation data and perform verification studies. Direct molecular simulation data is…
Implicit integration of the viscous term can significantly improve performance in computational fluid dynamics for highly viscous fluids such as lava. We show improvements over our previous proposal for semi-implicit viscous integration in…
The numerical simulation of fluid flow through a complex geometry with heat transfer is of strong interest for many applications, such as oil-filled power transformers. A fundamental challenge here is that high resolution is necessary to…
Numerical simulations of flows are required for numerous applications, and are usually carried out using shallow water equations. We describe the FullSWOF software which is based on up-to-date finite volume methods and well-balanced schemes…
This paper addresses the challenge of ensuring realistic traffic conditions by proposing a methodology that systematically identifies traffic simulation requirements. Using a structured approach based on sub-goals in each study phase,…
Recently, we introduced Relative Resolution as a hybrid formalism for fluid mixtures [1]. The essence of this approach is that it switches molecular resolution in terms or relative separation: While nearest neighbors are characterized by a…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…