Related papers: Modeling Diffusive Dynamics in Adaptive Resolution…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
This study presents an efficient and accurate discrete adjoint gas-kinetic scheme (GKS) for sensitivity analysis and aerodynamic shape optimization in continuum flow regimes. Developed using the backward mode of algorithmic differentiation…
High-fidelity, high-resolution numerical simulations are crucial for studying complex multiscale phenomena in fluid dynamics, such as turbulent flows and ocean waves. However, direct numerical simulations with high-resolution solvers are…
We develop a computational method based on Dissipative Particle Dynamics (DPD) that introduces solvent hydrodynamic interactions to coarse-grained models of solutes, such as ions, molecules, or polymers. DPD-solvent (DPDS) is a fully…
We present a fully adaptive multiresolution scheme for spatially two-dimensional, possibly degenerate reaction-diffusion systems, focusing on combustion models and models of pattern formation and chemotaxis in mathematical biology.…
We propose AdaDS, a generalizable framework for depth super-resolution that robustly recovers high-resolution depth maps from arbitrarily degraded low-resolution inputs. Unlike conventional approaches that directly regress depth values and…
Granular dynamics driven by fluid flow is ubiquitous in many industrial and natural processes, such as fluvial and coastal sediment transport. Yet, their complex multiphysics nature challenges the accuracy and efficiency of numerical…
This paper presents the development of an Adaptive Algebraic Multiscale Solver for Compressible flow (C-AMS) in heterogeneous porous media. Similar to the recently developed AMS for incompressible (linear) flows [Wang et al., JCP, 2014],…
The adaptive resolution simulation (AdResS) technique couples regions with different molecular resolutions and allows the exchange of molecules between different regions in an adaptive fashion. The latest development of the technique allows…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with forces obtained from density functional theory (DFT) is now a…
This paper presents a new resolution strategy for multi-scale streamer discharge simulations based on a second order time adaptive integration and space adaptive multiresolution. A classical fluid model is used to describe plasma…
Blind super-resolution methods based on stable diffusion showcase formidable generative capabilities in reconstructing clear high-resolution images with intricate details from low-resolution inputs. However, their practical applicability is…
We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of…
We present a ``coarse molecular dynamics'' approach and apply it to studying the kinetics and thermodynamics of a peptide fragment dissolved in water. Short bursts of appropriately initialized simulations are used to infer the deterministic…
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…
Diffusion-based Generative Models (DGMs) have achieved unparalleled performance in synthesizing high-quality visual content, opening up the opportunity to improve image super-resolution (SR) tasks. Recent solutions for these tasks often…
Coordinated multi-arm manipulation requires satisfying multiple simultaneous geometric constraints across high-dimensional configuration spaces, which poses a significant challenge for traditional planning and control methods. In this work,…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…
Water modeling is a challenging problem. Its anomalies are difficult to reproduce, promoting the proliferation of a large number of computational models, among which researchers select the most appropriate for the property they study. In…