Related papers: The EXP pair-potential system. II. Fluid phase iso…
The exponentially repulsive EXP pair potential defines a system of particles in terms of which simple liquids' quasiuniversality may be explained [A. K. Bacher et al., Nat. Commun. 5, 5424 (2014); J. C. Dyre, J. Phys. Condens. Matter 28,…
Isomorphs are curves in the phase diagram along which a number of static and dynamic quantities are invariant in reduced units. A liquid has good isomorphs if and only if it is strongly correlating, i.e., the equilibrium virial/potential…
This paper is the fourth in a series devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids where virial and potential energy correlate better than 90% in their thermal equilibrium fluctuations…
It is demonstrated by molecular dynamics simulations that liquids interacting via the Buckingham potential are strongly correlating, i.e., have regions of their phase diagram where constant-volume equilibrium fluctuations in the virial and…
This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble.…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
Many liquids have curves (isomorphs) in their phase diagrams along which structure, dynamics, and some thermodynamic quantities are invariant in reduced units. A substantial part of their phase diagrams is thus effectively one dimensional.…
Systems of particles interacting via inverse-power law potentials have an invariance with respect to changes in length and temperature, implying a correspondence in the dynamics and thermodynamics between different `isomorphic' sets of…
The comprehensive computer simulation study of the phase diagram of the repulsive step potential system in three dimensions is represented. We show that the system with a simple purely repulsive isotropic potential demonstrates a number of…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. Using free-energy calculations, we have determined the equilibrium phase diagram of this…
Dynamical systems with sub-processes evolving on many different time scales are ubiquitous in applications. Their efficient solution is greatly enhanced by automatic time step variation. This paper is concerned with the theory, construction…
A liquid is termed strongly correlating if its virial and potential energy thermal equilibrium fluctuations in the NVT ensemble are more than 90% correlated [Phys. Rev. Lett. 100, 015701 (2008)]. The fluctuations of a strongly correlating…
In this article, a numerical analysis of the asymptotic behavior of the discrete energy associated to a dissipative coupled wave system is conducted. The numerical approximation of the system is constructed using the P1 finite element…
The recent theoretical prediction by Maimbourg and Kurchan [arXiv:1603.05023] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension $d$ goes to infinity is…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
We derive a formula for the quasi-potential of one-dimensional symmetric exclusion process in weak contact with reservoirs. The interaction with the boundary is so weak that, in the diffusive scale, the density profile evolves as the one of…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
In this paper, we extend the implicit-explicit (IMEX) methods of Peer type recently developed in [Lang, Hundsdorfer, J. Comp. Phys., 337:203--215, 2017] to a broader class of two-step methods that allow the construction of super-convergent…
We present a numerical scheme for immiscible two-phase flows with one compressible and one incompressible phase. Special emphasis lies in the discussion of the coupling strategy for compressible and incompressible Euler equations to…
This article concerns two methods for reducing large systems of chemical kinetics equations, namely, the method of intrinsic low-dimensional manifolds (ILDMs) due to Maas and Pope and an iterative method due to Fraser and further developed…