相关论文: Investigating finite-size effects in molecular dyn…
We explore semi-dilute and concentrated oligomers and polymers in a broad range of polymerization indices N ranging from 1 to a 100 and in a range of monomer number densities $\phi$ from 0.1 to 0.8 via molecular dynamics simulations and…
Using classical molecular dynamics simulations, we investigate the mobility of ions in [Bmim][TFSI], a typical room temperature ionic liquid. Analyzing the trajectories of individual cations and anions, we estimate the time that ions spend…
Observing finite regions of a bigger system is a common experience, from microscopy to molecular simulations. In the latter especially, there is ongoing interest in predicting thermodynamic properties from tracking fluctuations in finite…
We study zero-range processes which are known to exhibit a condensation transition, where above a critical density a non-zero fraction of all particles accumulates on a single lattice site. This phenomenon has been a subject of recent…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is a powerful approach for modeling molten salts. However, standard exchange-correlation functionals often neglect dispersion interactions, introducing potential…
Thermal conductivities are routinely calculated in molecular dynamics simulations by keeping the boundaries at different temperatures and measuring the slope of the temperature profile in the bulk of the material, explicitly using Fourier's…
Consistent with the predictions of Kibble and Zurek, scaling behaviour has been seen in the production of fluxoids during temperature quenches of superconducting rings. However, deviations from the canonical behaviour arise because of…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
We revisit the interplay between superconductivity and quantum criticality when thermal effects from virtual static bosons are included. These contributions, which arise from an effective theory compactified on the thermal circle, strongly…
Recent experiments have shown that, in agreement with previous theoretical predictions, superconductivity in metallic nanostructures can be enhanced with respect to the bulk limit. Motivated by these results we study finite size effects…
A wide range of unconventional transport phenomena have recently been observed in single-crystal delafossite metals. Here, we present a theoretical framework to elucidate electron transport using a combination of first-principles…
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…
It is common knowledge that the microcanonical, canonical, and grand-canonical ensembles are equivalent in thermodynamically large systems. Here, we study finite-size effects in the latter two ensembles. We show that contrary to naive…
We discuss quantum effects in the diffusion process which is used to describe the shape evolution from the touching configuration of fusing two nuclei to a compound nucleus. Applying the theory with quantum effects to the case where the…
We report that the sample miniaturization of first-order-phase-transition bulk systems causes a greater degree of supercooling. From a theoretical perspective, the size effects can be rationalized by considering two mechanisms: (i) the…
We study finite-size effects on the dynamics of a one-dimensional zero-range process which shows a phase transition from a low-density disordered phase to a high-density condensed phase. The current fluctuations in the steady state show…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
We investigate the equilibrium and off-equilibrium behaviors of systems at thermal first-order transitions (FOTs) when the boundary conditions favor one of the two phases. As a theoretical laboratory we consider the two-dimensional Potts…
A one-dimensional model on a line of the length L is investigated, which involves particle diffusion as well as single particle annihilation. There are also creation and annihilation at the boundaries. The static and dynamical behaviors of…
Tysonite structure fluorides doped with divalent cations, represented by Ce0.95Ca0.05F2.95, are a class of good F- ion conductors together with fluorite-structured compounds. Computational understanding of the F- conduction process is…