Related papers: Emulating isomerization with two-dimensional Coulo…
Two-dimensional Coulomb gases on an annulus at a special inverse temperature $\beta = 2$ are studied by using the orthogonal polynomial method borrowed from the theory of random matrices. The correlation functions among the Coulomb gas…
In this article, a novel cluster analysis algorithm was employed in the study of polymer coil to globule transition via single chain Monte Carlo simulations. The algorithm, which has been recently applied in Molecular Dynamics simulations…
A direct numerical simulation of many interacting ions in a Penning trap with a rotating wall is presented. The ion dynamics is modelled classically. Both axial and planar Doppler laser cooling are modeled using stochastic momentum impulses…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
For conventional ion traps, the trapping potential is close to independent of the electronic state, providing confinement for ions dependent primarily on their charge-to-mass ratio $Q/m$. In contrast, storing ions within an optical dipole…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with…
Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy methods, as well as the slow equilibration in…
When a high-energy electrons move in a crystal along one of the crystallographic planes the phenomenon of planar channeling is possible, in which the particles move in channels formed by the continuous potential of crystalline planes. Such…
Colloidal crystals are used to understand fundamentals of atomic rearrangements in condensed matter and build complex metamaterials with unique functionalities. Simulations predict a multitude of self-assembled crystal structures from…
Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…
We consider two-dimensional Coulomb systems confined in a disk with ideal dielectric boundaries. In particular we study the two-component plasma in detail. When the coulombic coupling constant $\Gamma=2$ the model is exactly solvable. We…
We investigate the interplay between the ionization radiation from massive stars and the turbulence inside the surrounding molecular gas thanks to 3D numerical simulations. We used the 3D hydrodynamical code HERACLES to model an initial…
Using quantum computers to simulate polyatomic reaction dynamics has an exponential advantage in the amount of resources needed over classical computers. Here we demonstrate an exact simulation of the dynamics of the laser-driven…
The dynamic structure factor ${\tilde S}({\bf k},\omega)$ and the two-particle distribution function $g({\bf r},t)$ of ions in a Coulomb crystal are obtained in a closed analytic form using the harmonic lattice (HL) approximation which…
The interplay between strong Coulomb interactions and randomness has been a long-standing problem in condensed matter physics. According to the scaling theory of localization, in two-dimensional systems of noninteracting or weakly…
We formulate a general three-dimensional semiclassical model for the study of correlated multielectron escape during fragmentation of molecules driven by intense infrared laser pulses, while fully accounting for the magnetic field of the…