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The surface of a molecule determines much of its chemical and physical property, and is of great interest and importance. In this Letter, we introduce the concept of molecular multiresolution surfaces as a new paradigm of multiscale…
Finding the optimal random packing of non-spherical particles is an open problem with great significance in a broad range of scientific and engineering fields. So far, this search has been performed only empirically on a case-by-case basis,…
Multiscale Finite Element Methods (MsFEMs) are now well-established finite element type approaches dedicated to multiscale problems. They first compute local, oscillatory, problem-dependent basis functions that generate a suitable…
Materials exhibit geometric structures across mesoscopic to microscopic scales, influencing macroscale properties such as appearance, mechanical strength, and thermal behavior. Capturing and modeling these multiscale structures is…
In this work we show that macroscopic experiments can be used to investigate microscopic systems. Such macroscopic experiments enable testing the assumptions and results obtained by theoretical considerations or simulations that can not be…
Multiphysics simulation, which models the interactions between multiple physical processes, and multi-component simulation of complex structures are critical in fields like nuclear and aerospace engineering. Previous studies use numerical…
Magnetorheological fluids (MRFs) are smart materials consisting of micro-scale magnetizable particles suspended in a carrier fluid. The rheological properties of a MRF can be changed from a fluid-state to a solid-state upon the application…
The morphology of geological particles is crucial in determining its granular characteristics and assembly responses. In this paper, Metaball-function based solutions are proposed for morphological characterization and generation of…
We present our exhaustive exploration of the densest ternary sphere packings (DTSPs) for 45 radius ratios and 237 kinds of compositions, which is a packing problem of three kinds of hard spheres with different radii, under periodic boundary…
This report describes a new magnetohydrodynamic numerical model based on a hexagonal spherical geodesic grid. The model is designed to simulate astrophysical flows of partially ionized plasmas around a central compact object, such as a star…
Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying…
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of…
We describe the remapped particle-mesh method, a new mass-conserving method for solving the density equation which is suitable for combining with semi-Lagrangian methods for compressible flow applied to numerical weather prediction. In…
We perform experiments and discrete element simulations on the dosing of cohesive granular materials in a simplified geometry. The setup is a simplified canister box where the powder is dosed out of the box through the action of a…
The so-called matrix-element method (MEM) has long been used successfully as a classification tool in particle physics searches. In the presence of invisible final state particles, the traditional MEM typically assigns probabilities to an…
Multiscale Finite Element Methods (MsFEM) are finite element type approaches dedicated to multiscale problems. They first compute local, oscillatory, problem-dependent basis functions which generate a specific discretization space, and next…
Single-molecule force spectroscopy (smFS) is a powerful approach to studying molecular self-organization. However, the coupling of the molecule with the ever-present experimental device introduces artifacts, that complicates the…
As hydrodynamic simulations increase in scale and resolution, identifying structures with non-trivial geometries or regions of general interest becomes increasingly challenging. There is a growing need for algorithms that identify a variety…
Developments in dynamical systems theory provides new support for the macroscale modelling of pdes and other microscale systems such as Lattice Boltzmann, Monte Carlo or Molecular Dynamics simulators. By systematically resolving subgrid…
In this review, we describe and analyze a mesoscale simulation method for fluid flow, which was introduced by Malevanets and Kapral in 1999, and is now called multi-particle collision dynamics (MPC) or stochastic rotation dynamics (SRD).…