Related papers: Advancing Material Modeling in Hydrocodes Beyond E…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
Equations of state (EOS) calculated from a computationally efficient atom-in-jellium treatment of the electronic structure have recently been shown to be consistent with more rigorous path integral Monte Carlo (PIMC) and quantum molecular…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…
We propose a means for constructing highly accurate equations of state (EOS) for elemental solids and liquids essentially from first principles, based upon a particular decomposition of the underlying condensed matter Hamiltonian for the…
Macroscale continuum mechanics simulations rely on material properties stemming from the microscale, which are normally described using phenomenological equations of state (EOS). A method is proposed for the automatic generation of…
We introduce a general method to merge multidimensional equations of state (EoSs) by combining them in a two-fluid equilibrium statistical mixture in the grand canonical ensemble. The merged grand potential density $\omega$ is built…
The equation of state (EOS) of dense matter is an essential ingredient for numerical simulations of core-collapse supernovae and neutron star mergers. The properties of matter near and above nuclear saturation density are uncertain, which…
The finite element simulation of dynamic wetting phenomena, requiring the computation of flow in a domain confined by intersecting a liquid-fluid free surface and a liquid-solid interface, with the three-phase contact line moving across the…
We present a broad family of high-order finite element algorithms for simulating the flow of electroneutral electrolytes. The governing partial differential equations that we solve are the electroneutral…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
We have constructed a nuclear equation of state (EOS) that includes a full nuclear ensemble for use in core-collapse supernova simulations. It is based on the EOS for uniform nuclear matter that two of the authors derived recently, applying…
Rapid access to accurate equation-of-state (EOS) data is crucial in the warm-dense matter regime, as it is employed in various applications, such as providing input for hydrodynamic codes to model inertial confinement fusion processes. In…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
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 describe a novel coarse-grained simulation method for modelling the dynamics of globular macromolecules, such as proteins. The macromolecule is treated as a continuum that is subject to thermal fluctuations. The model includes a…
We propose a new form for equations of state (EOS) of thermodynamic systems in the Ising universality class. The new EOS guarantees the correct universality and scaling behavior close to critical points and is formulated in terms of the…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…