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On flexible force fields for metal–organic frameworks: Recent developments and future prospects
Classical force field simulations can be used to study structural, diffusion, and adsorption
properties of metal–organic frameworks (MOFs). To account for the dynamic behavior of the …
properties of metal–organic frameworks (MOFs). To account for the dynamic behavior of the …
Critical behavior of active Brownian particles
We study active Brownian particles as a paradigm for a genuine nonequilibrium phase
transition requiring steady driving. Access to the critical point in computer simulations is …
transition requiring steady driving. Access to the critical point in computer simulations is …
[HTML][HTML] Fluctuations, finite-size effects and the thermodynamic limit in computer simulations: Revisiting the spatial block analysis method
The spatial block analysis (SBA) method has been introduced to efficiently extrapolate
thermodynamic quantities from finite-size computer simulations of a large variety of physical …
thermodynamic quantities from finite-size computer simulations of a large variety of physical …
Two-stage melting induced by dislocations and grain boundaries in monolayers of hard spheres
Melting in two-dimensional systems has remained controversial as theory, simulations, and
experiments show contrasting results. One issue that obscures this discussion is whether or …
experiments show contrasting results. One issue that obscures this discussion is whether or …
[HTML][HTML] Deformation gradients for continuum mechanical analysis of atomistic simulations
We present an expression developed for calculating an atomic-scale deformation gradient
within atomistic simulations. This expression is used to analyze the deformation fields for a …
within atomistic simulations. This expression is used to analyze the deformation fields for a …
[HTML][HTML] Communication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations
We present an accurate and efficient method to obtain Kirkwood-Buff (KB) integrals in the
thermodynamic limit from small-sized molecular dynamics simulations. By introducing finite …
thermodynamic limit from small-sized molecular dynamics simulations. By introducing finite …
Large-scale simulations of the two-dimensional melting of hard disks
Large-scale computer simulations with more than four million particles have been performed
to study the melting transition in a two-dimensional hard disk fluid. The van der Waals loop …
to study the melting transition in a two-dimensional hard disk fluid. The van der Waals loop …
The liquid-solid transition of harddiscs: first-order transition orKosterlitz-Thouless-Halperin-Nelson-Young scenario?
We consider the question of whether a two-dimensional hard-disc fluid has a first-order
transition from the liquid state to the solid state as in the three-dimensional melting …
transition from the liquid state to the solid state as in the three-dimensional melting …
Elastic behavior of a two-dimensional crystal near melting
Using positional data from video microscopy, we determine the elastic moduli of two-
dimensional colloidal crystals as a function of temperature. The moduli are extracted from …
dimensional colloidal crystals as a function of temperature. The moduli are extracted from …
Elastic properties of dense solid phases of hard cyclic pentamers and heptamers in two dimensions
Abstract Systems of model planar, nonconvex, hard-body “molecules” of fivefold and
sevenfold symmetry axes are studied by constant pressure Monte Carlo simulations with …
sevenfold symmetry axes are studied by constant pressure Monte Carlo simulations with …