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Ligands entering a protein binding pocket essentially compete with water molecules for binding to the protein. Hence, the location and thermodynamic properties of water molecules in protein structures have gained increased attention in the…

Biomolecules · Quantitative Biology 2019-08-28 David Schaller , Szymon Pach , Gerhard Wolber

The immersed boundary lattice Boltzmann method (IB-LBM) has been widely used in the simulation of fluid-solid interaction and particulate flow problems, since proposed in 2004. However, it is usually a non-trivial task to retain the…

Computational Physics · Physics 2018-03-28 Shi Tao , Qing He , Baiman Chen , Simin Huang

We study the hydrodynamic behaviour of a mesoscale numerical model for wetting dynamics based on the immersed boundary - lattice Boltzmann (IBLB) method. This IBLB model features a wetting potential to capture the interaction between a…

Microwave Imaging is an essential technique for reconstructing the electrical properties of an inaccessible medium. Many approaches have been proposed employing algorithms to solve the Electromagnetic Inverse Scattering Problem associated…

Computational Physics · Physics 2025-06-03 André Costa Batista , Ricardo Adriano , Lucas S. Batista

The immersed isogeometric Boundary Element Method is presented and applied to the simulation of underground excavations. Nonuniform rational B-splines (NURBS) are used for the accurate definition of complex geometries with few parameters.…

Numerical Analysis · Mathematics 2022-12-01 Gernot Beer , Christian Duenser

In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…

Physics-based simulation is essential for developing and evaluating robot manipulation policies, particularly in scenarios involving deformable objects and complex contact interactions. However, existing simulators often struggle to balance…

The immersed boundary method is an approach to fluid-structure interaction that uses a Lagrangian description of the structural deformations, stresses, and forces along with an Eulerian description of the momentum, viscosity, and…

Numerical Analysis · Mathematics 2017-02-27 Boyce E. Griffith , Xiaoyu Luo

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…

Soft Condensed Matter · Physics 2015-03-20 Timm Krüger , Stefan Frijters , Florian Günther , Badr Kaoui , Jens Harting

This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…

Computational Physics · Physics 2021-06-04 Tim Wallis , Philip T. Barton , Nikolaos Nikiforakis

Animal cells are both encapsulated and subdivided by lipid bilayer membranes. Beyond just acting as boundaries, these membranes' shapes influence the function of cells and their compartments. Physically, membranes are two-dimensional fluids…

Soft Condensed Matter · Physics 2023-03-23 George Dadunashvili , Timon Idema

This paper introduces a sharp-interface approach to simulating fluid-structure interaction involving flexible bodies described by general nonlinear material models and across a broad range of mass density ratios. This new flexible-body…

Computational fluid dynamics (CFD) studies have been increasingly used for blood flow simulations in intracranial aneurysms (ICAs). However, despite the continuous progress of body-fitted CFD solvers, generating a high quality mesh is still…

Computational Engineering, Finance, and Science · Computer Science 2020-07-28 D. S. Lampropoulos , G. C. Bourantas , B. F. Zwick , G. C. Kagadis , A. Wittek , K. Miller , V. C. Loukopoulos

This paper describes `Ludwig', a versatile code for the simulation of Lattice-Boltzmann (LB) models in 3-D on cubic lattices. In fact `Ludwig' is not a single code, but a set of codes that share certain common routines, such as I/O and…

Soft Condensed Matter · Physics 2009-10-31 Jean-Christophe Desplat , Ignacio Pagonabarraga , Peter Bladon

Implicit neural representations have emerged as a powerful approach for encoding complex geometries as continuous functions. These implicit models are widely used in computer vision and 3D content creation, but their integration into…

Crystalline interfaces are of highly importance in many practical applications. To conduct effective simulation and analysis for coincident site lattice (CSL) interfaces, effective programmes are of high demand in building their CSL…

Materials Science · Physics 2022-11-29 Yaoshu Xie , Kiyou Shibata , Teruyasu Mizoguchi

A simulation framework based on the level-set and the immersed boundary methods (LS-IBM) has been developed for reactive transport problems in porous media involving a moving solid-fluid interface. The interface movement due to surface…

Fluid Dynamics · Physics 2023-04-13 Mehrdad Yousefzadeh , Yinuo Yao , Ilenia Battiato

This paper develops and benchmarks an immersed peridynamics method to simulate the deformation, damage, and failure of hyperelastic materials within a fluid-structure interaction framework. The immersed peridynamics method describes an…

Numerical Analysis · Mathematics 2023-10-19 Keon Ho Kim , Amneet P. S. Bhalla , Boyce E. Griffith

OpenSBLI is an open-source code-generation system for compressible fluid dynamics (CFD) on heterogeneous computing architectures. Written in Python, OpenSBLI is an explicit high-order finite-difference solver on structured curvilinear…

Computational Physics · Physics 2021-07-14 David J. Lusher , Satya P. Jammy , Neil D. Sandham

Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…

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