相关论文: Investigating finite-size effects in molecular dyn…
Type II superconductors, consisting of superconducting domains embedded in a normal or insulating matrix, undergo a rounded phase transition. Indeed, the correlation length cannot grow beyond the spatial extent of the domains. Accordingly,…
Molecular dynamics simulations are performed for a supercooled simple liquid with changing the system size from N=108 to $10^4$ to examine possible finite-size effects. Although almost no systematic deviation is detected in the static pair…
We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that…
The static and the dynamic properties of a size-polydisperse model ionic liquid is studied using molecular dynamics simulations. Here, size of the anions is derived from a Gaussian distribution while keeping cation size fixed, resulting in…
It is a long-lasting task to understand heat conduction phenomena beyond Fourier. Besides the low-temperature experiments on extremely pure crystals, it has turned out recently that heterogeneous materials with macro-scale size can also…
Modulating ion transport through nanoporous membranes is critical to many important chemical and biological separation processes. The corresponding transport timescales, however, are often too long to capture accurately using conventional…
We analyse the effects of applying an electric field on the critical temperature, Ts, at which superionicity appears in archetypal fast ion conductor CaF2 by means of molecular dynamics simulations. We find that the onset of superionicity…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
Contrary to field theoretical calculations in the thermodynamic limit where the volume is assumed to be infinitely large, the heavy-ion collisions always carry the effects of finite size. A sufficiently small system size is expected to…
In this work we analyze how effects of finite size may modify the thermodynamics of a system of strongly interacting fermions that we model using an effective field theory with four-point interactions at finite temperature and density and…
The present study investigates the effect of temperature-induced change of phase from face centred cubic solid to liquid on the size dependence of self diffusivity of solutes through detailed molecular dynamics simulations on binary…
Turbulence driven by small scale instabilities causes large heat and particle transport and is a major limiting factor of current fusion devices. Above a critical value, the ion temperature gradient leads to the growth of a microinstability…
Ion transport through nanoscale channels and pores is pivotal to numerous natural processes and industrial applications. Experimental investigation of the kinetics and mechanisms of such processes is, however, hampered by the limited…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
Using molecular dynamics simulations we investigate the finite-size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
Recent simulation studies of the surface tension, and other properties of thin free-standing films, have revealed unexpected finite size effects in which the variance of the properties vary monotonically with the in-plane width of the…
Heat transport in nanoscale systems is both hard to measure microscopically, and hard to interpret. Ballistic and diffusive heat flow coexist, adding confusion. This paper looks at a very simple case: a nanoscale crystal repeated…
Extensive molecular dynamics (MD) computer simulations of an equimolar glass-forming AB mixture with large size ratio are presented. While the large A particles show a glass transition around the critical density of mode coupling theory…