430 citations · 1.5k across the 27 of their papers we have counts for
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Computationally feasible bounds for the free energy of nonequilibrium steady states, applied to simple models of heat conduction
Luigi Delle Site, Carsten Hartmann
In this paper we study computationally feasible bounds for relative free energies between two many-particle systems. Specifically, we consider systems out of equilibrium that do no…
On the relation between pressure and coupling potential in adaptive resolution simulations of open systems in contact with a reservoir
Abbas Gholami, Rupert Klein, Luigi Delle Site
In a previous paper [Gholami et al. Adv.Th.Sim.4, 2000303 (2021)], we have identified a precise relation between the chemical potential of a fully atomistic simulation and the simu…
Thermodynamic relations at the coupling boundary in adaptive resolution simulations for open systems
Abbas Gholami, Felix Höfling, Rupert Klein +1
The adaptive resolution simulation (AdResS) technique couples regions with different molecular resolutions and allows the exchange of molecules between different regions in an adap…
Nonequilibrium induced by reservoirs: Physico-mathematical models and numerical tests
Rupert Klein, Roya Ebrahimi Viand, Felix Höfling +1
In a recently proposed computational model of open molecular systems out of equilibrium [Ebrahimi Viand et al. J.Chem.Phys. 153, 101102 (2020)], the action of different reservoirs…
Formulation of Liouville's Theorem for Grand Ensemble Molecular Simulations
Luigi Delle Site
Liouville's theorem in a grand ensemble, that is for situations where a system is in equilibrium with a reservoir of energy and particles, is a subject that, to our knowledge, has…
Chemical potential of liquids and mixtures via Adaptive Resolution Simulation
Animesh Agarwal, Han Wang, Christof Schütte +1
We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonical-like version (GC-AdResS) [Wang et al. Phys.Rev.X 3, 011018 (2013)], to calculate the ex…
Coupling different levels of resolution in molecular simulations
Simon Poblete, Matej Praprotnik, Kurt Kremer +1
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual pro…
Adaptive molecular resolution via a continuous change of the phase space dimensionality
Matej Praprotnik, Kurt Kremer, Luigi Delle Site
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To o…