Variationally derived discontinuity capturing methods: Fine scale models with embedded weak and strong discontinuities
Sign Up to like & getrecommendations! Published in 2018 at "Computer Methods in Applied Mechanics and Engineering"
DOI: 10.1016/j.cma.2018.05.029
Abstract: Abstract This paper presents a new stabilized method that is endowed with variationally derived Discontinuity Capturing (DC) features to model steep advection fronts and discontinuities that arise in multi-phase flows as well as in mixing… read more here.
Keywords: variationally derived; scale models; fine scale; discontinuity capturing ... See more keywords
Variationally derived interface stabilization for discrete multiphase flows and relation with the ghost-penalty method
Sign Up to like & getrecommendations! Published in 2021 at "Computer Methods in Applied Mechanics and Engineering"
DOI: 10.1016/j.cma.2020.113404
Abstract: Abstract This paper presents an interface stabilized method for moving and deforming interface problems in immiscible, discrete, multi-phase flows. The evolution of the interface is represented in the momentum balance equations written in an Eulerian… read more here.
Keywords: derived interface; variationally derived; interface stabilization; method ... See more keywords
Determining Free-Energy Differences Through Variationally Derived Intermediates
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.0c00106
Abstract: Free-energy calculations based on atomistic Hamiltonians and sampling are key to a first-principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the free-energy perturbation method and derive nonlinear Hamiltonian transformation sequences… read more here.
Keywords: energy differences; energy; variationally derived; differences variationally ... See more keywords
Variationally derived intermediates for correlated free-energy estimates between intermediate states.
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review E"
DOI: 10.1103/physreve.102.043312
Abstract: Free-energy difference calculations based on atomistic simulations generally improve in accuracy when sampling from a sequence of intermediate equilibrium thermodynamic states that bridge the configuration space between two states of interest. For reasons of efficiency,… read more here.
Keywords: intermediate states; variationally derived; sequence intermediate; free energy ... See more keywords