Search results for " statistical mechanics"
showing 10 items of 557 documents
Disordered hyperuniformity in superconducting vortex lattices
2020
Particles occupying sites of a random lattice present density fluctuations at all length scales. It has been proposed that increasing interparticle interactions reduces long range density fluctuations, deviating from random behaviour. This leads to power laws in the structure factor and the number variance that can be used to characterize deviations from randomness which eventually lead to disordered hyperuniformity. It is not yet fully clear how to link density fluctuations with interactions in a disordered hyperuniform system. Interactions between superconducting vortices are very sensitive to vortex pinning, to the crystal structure of the superconductor and to the value of the magnetic …
Toward a density functional description of liquid pH2.
2010
A finite-temperature density functional approach to describe the properties of parahydrogen in the liquid-vapor coexistence region is presented. The first proposed functional is zero-range, where the density-gradient term is adjusted so as to reproduce the surface tension of the liquid-vapor interface at low temperature. The second functional is finite-range and, while it is fitted to reproduce bulk pH2 properties only, it is shown to yield surface properties in good agreement with experiments. These functionals are used to study the surface thickness of the liquid-vapor interface, the wetting transition of parahydrogen on a planar Rb model surface, and homogeneous cavitation in bulk liquid…
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
2015
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P. Willard and D. Chandler, J. Phys. Chem. B 114, 1954 (2010)]. In agreement with previous studies, we find that one of the OH bonds of the water molecules in the topmost layer is pointing out of the water into the vapor phase, while the orientation of the underlying layer is reversed. Therebetween, an additional water layer is detected, where the molecules are aligned parallel to the instantaneous water surface.
Detecting self-similarity in surface microstructures
2000
The relative configurational entropy per cell as a function of length scale is a sensitive detector of spatial self-similarity. For Sierpinski carpets the equally separated peaks of the above function appear at the length scales that depend on the kind of the carpet. These peaks point to the presence of self-similarity even for randomly perturbed initial fractal sets. This is also demonstrated for the model population of particles diffusing over the surface considered by Van Siclen, Phys. Rev. E 56 (1997) 5211. These results allow the subtle self-similarity traces to be explored.
Does Young's equation hold on the nanoscale? A Monte Carlo test for the binary Lennard-Jones fluid
2010
When a phase-separated binary ($A+B$) mixture is exposed to a wall, that preferentially attracts one of the components, interfaces between A-rich and B-rich domains in general meet the wall making a contact angle $\theta$. Young's equation describes this angle in terms of a balance between the $A-B$ interfacial tension $\gamma_{AB}$ and the surface tensions $\gamma_{wA}$, $\gamma_{wB}$ between, respectively, the $A$- and $B$-rich phases and the wall, $\gamma _{AB} \cos \theta =\gamma_{wA}-\gamma_{wB}$. By Monte Carlo simulations of bridges, formed by one of the components in a binary Lennard-Jones liquid, connecting the two walls of a nanoscopic slit pore, $\theta$ is estimated from the inc…
Static and dynamical properties of a supercooled liquid confined in a pore
2000
We present the results of a Molecular Dynamics computer simulation of a binary Lennard-Jones liquid confined in a narrow pore. The surface of the pore has an amorphous structure similar to that of the confined liquid. We find that the static properties of the liquid are not affected by the confinement, while the dynamics changes dramatically. By investigating the time and temperature dependence of the intermediate scattering function we show that the dynamics of the particles close to the center of the tube is similar to the one in the bulk, whereas the characteristic relaxation time tau_q(T,rho) of the intermediate scattering function at wavevector q and distance rho from the axis of the p…
Spherically averaged versus angle-dependent interactions in quadrupolar fluids
2008
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this strategy to the determination of the phase behaviour of quadrupolar fluids, where we study the influence of omitting angular degrees of freedom of molecules via an effective spherically symmetric potential obtained from a perturbative expansion. Comparing the liquid-vapor coexistence curve, vapor pressure at coexistence, interfacial tension between the coexisting phases, etc., as obtained from both the models with the full quadrupolar interactions and th…
Information dynamics: Temporal behavior of uncertainty measures
2008
We carry out a systematic study of uncertainty measures that are generic to dynamical processes of varied origins, provided they induce suitable continuous probability distributions. The major technical tool are the information theory methods and inequalities satisfied by Fisher and Shannon information measures. We focus on a compatibility of these inequalities with the prescribed (deterministic, random or quantum) temporal behavior of pertinent probability densities.
Thermodynamic formalism and linear response theory for non-equilibrium steady states
2016
We study the linear response in systems driven away from thermal equilibrium into a nonequilibrium steady state with nonvanishing entropy production rate. A simple derivation of a general response formula is presented under the condition that the generating function describes a transformation that (to lowest order) preserves normalization and thus describes a physical stochastic process. For Markov processes we explicitly construct the conjugate quantities and discuss their relation with known response formulas. Emphasis is put on the formal analogy with thermodynamic potentials and some consequences are discussed.
Coexistence of active Brownian disks: van der Waals theory and analytical results
2020
At thermal equilibrium, intensive quantities like temperature and pressure have to be uniform throughout the system, restricting inhomogeneous systems composed of different phases. The paradigmatic example is the coexistence of vapor and liquid, a state that can also be observed for active Brownian particles steadily driven away from equilibrium. Recently, a strategy has been proposed that allows to predict phase equilibria of active particles [Solon et al., Phys. Rev. E 97, 020602(R) (2018)2470-004510.1103/PhysRevE.97.020602]. Here we elaborate on this strategy and formulate it in the framework of a van der Waals theory for active disks. For a given equation of state, we derive the effecti…