相关论文: Control-volume representation of molecular dynamic…
An optimization method used in image-processing (metamorphosis) is found to imply Euler's equations for incompressible flow of an inviscid fluid, without requiring that the Lagrangian particle labels exactly follow the flow lines of the…
Computational fluid dynamics is a direct modeling of physical laws in a discretized space. The basic physical laws include the mass, momentum and energy conservations, physically consistent transport process, and similar domain of…
Two-dimensional (2D) pressure field estimation in molecular dynamics (MD) simulations has been done using three-dimensional (3D) pressure field calculations followed by averaging, which is computationally expensive due to 3D convolutions.…
Optical micro-manipulation techniques has evolved into powerful tools to efficiently steer the motion of microscopical particles on periodic and quasi-periodic potentials, driven by the external electromagnetic field. Here, the dynamics of…
The function and lifetime of moving mechanical assemblies (MMAs) in space depend on the properties of lubricants. MMAs that experience high speeds or high cycles require liquid based lubricants due to their ability to reflow to the point of…
We are modelling multi-scale, multi-physics uncertainty in wave-current interaction (WCI). To model uncertainty in WCI, we introduce stochasticity into the wave dynamics of two classic models of WCI; namely, the Generalised Lagrangian Mean…
When turbulent convection interacts with a turbulent shear flow, the cores of convective cells become aligned with the mean current, and these cells (which span the height of the domain) may interact with motions closer to the solid…
Molecular dynamics refers to the computer simulation of a material at the atomic level. An open problem in numerical analysis is to explain the apparent reliability of molecular dynamics simulations. The difficulty is that individual…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
Eulerian-Lagrangian models of particle-laden (multiphase) flows describe fluid flow and particle dynamics in the Eulerian and Lagrangian frameworks respectively. Regardless of whether the flow is turbulent or laminar, the particle dynamics…
We propose a novel differentiable vortex particle (DVP) method to infer and predict fluid dynamics from a single video. Lying at its core is a particle-based latent space to encapsulate the hidden, Lagrangian vortical evolution underpinning…
The mathematical formulation of the model for molecular movement of single motor proteins driven by cyclic biochemical reactions in an aqueous environment leads to a drifted Brownian motion characterized by coupled diffusion equations. In…
This paper proposes a novel modelling approach for a heavy-duty manipulator with parallel$-$serial structures connected in series. Each considered parallel$-$serial structure contains a revolute segment with rigid links connected by a…
Discrete mechanics makes it possible to formulate any problem of fluid mechanics or fluid-structure interaction in velocity and potentials of acceleration; the equation system consists of a single vector equation and potentials updates. The…
Variational integrators are a special kind of geometric discretisation methods applicable to any system of differential equations that obeys a Lagrangian formulation. In this thesis, variational integrators are developed for several…
We present a new method to couple the Direct Simulation Monte Carlo (DSMC) algorithm with molecular dynamics (MD). The coupling approach generalizes prior coupling methods using a cell-based decision. The approach is supported by a lifting…
A third-order moving mesh cell-centered scheme without the remapping of physical variables is developed for the numerical solution of one-dimensional elastic-plastic flows with the Mie-Gr\"{u}neisen equation of state, the Wilkins…
Computational modeling of multicellular systems may aid in untangling cellular dynamics and emergent properties of biological cell populations. A key challenge is to balance the level of model detail and the computational efficiency, while…