Related papers: On the reaction field for interaction site models …
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
At finite concentrations of reacting molecules, kinetics of diffusion-controlled reactions is affected by intra-reactant interactions. As a result, multi-particle reaction statistics cannot be deduced from single-particle results. Here we…
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonplace to truncate these potentials for computational…
We investigate by Montecarlo simulation the linear response function of three dimensional structural glass models defined by short-range kinetic constraints and a trivial equilibrium Boltzmann-Gibbs measure. The breakdown of the…
We study fluctuation electromagnetic interaction between small neutral rotating particle and polarizable surface. The attraction force, friction torque and heating are produced by the particle polarization and fluctuating near-field of the…
A Hamiltonian model living in a bounded phase space and with long-range interactions is studied. It is shown, by analytical computations, that there exists an energy interval in which the microcanonical entropy is a decreasing convex…
Controlling interactions between cold molecules using external fields can elucidate the role of quantum mechanics in molecular collisions. We create a new experimental platform in which ultracold rubidium atoms and cold ammonia molecules…
In simulations of colloidal matter, frictional contacts between particles are often neglected. For spherical colloids, such an approximation can be problematic, since frictional contacts couple translational and rotational degrees of…
The influence of the temperature and its fluctuations on the ion saturation current and the floating potential, which are typical quantities measured by Langmuir probes in the turbulent edge region of fusion plasmas, is analysed by global…
Electrolyte solutions play an important role in energy storage devices, whose performance highly relies on the electrokinetic processes at sub-micron scales.\ Although fluctuations and stochastic features become more critical at small…
An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic distances,…
We consider the trapping reaction, $A+B\to B$, where $A$ and $B$ particles have a diffusive dynamics characterized by diffusion constants $D_A$ and $D_B$. The interaction with $B$ particles can be formally incorporated in an effective…
Heavy-ion collisions at relativistic energies probe matter at extreme conditions of temperatures and energy densities. The study of event-by-event fluctuations of experimental observables is crucial to probe the QCD phase transition, locate…
We report a theoretical study of the thermopower of single-molecule junctions, with focus on phenyl-based molecular junctions. In contrast to prior studies, thermal fluctuations of the torsional angle between the phenyl rings and variations…
This contribution presents a review of our present theoretical as well as experimental knowledge of different fluctuation observables relevant to nuclear multifragmentation. The possible connection between the presence of a fluctuation peak…
We study the effect of thermal blurring caused by the use of (momentum-space) rapidity as a proxy of coordinate-space rapidity in experimental measurements of conserved charge fluctuations in relativistic heavy ion collisions. In…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
Diffusion is often accompanied by a reaction or sorption which can induce temperature inhomogeneities. Monte Carlo simulations of Lennard-Jones atoms in zeolite NaCaA are reported with a hot zone presumed to be created by a reaction. Our…
We have investigated by molecular dynamics method the influence of a finite number of particles used in computer simulations on fluctuations of thermodynamic properties. As a case study, we used the two-dimensional Lennard-Jones system. 2D…