Search results for "Non-Equilibrium thermodynamic"
showing 10 items of 126 documents
Phase transition and lambda-line in liquid helium
2013
A hydrodynamical model describing the superfluid phase transition of 4He close to $\lambda$-line is presented. In the work, which generalizes a phase field model of lambda transition previously formulated by the same authors, the independent fields are the density, the temperature, the velocity, the heat flux and a scalar function $f$, linked to the modulus of the wave-function $\psi$, solution of the Ginzburg-Landau equation. In this framework, the heat flux is given by a modified Maxwell-Cattaneo equation. The restrictions on the constitutive quantities are obtained from the entropy principle, using the Liu method of Lagrange multipliers. A maximum theorem is proved that allows the model …
The Surface of Ice under Equilibrium and Nonequilibrium Conditions
2019
ConspectusThe ice premelt, often called the quasi-liquid layer (QLL), is key for the lubrication of ice, gas uptake by ice, and growth of aerosols. Despite its apparent importance, in-depth understanding of the ice premelt from the microscopic to the macroscopic scale has not been gained. By reviewing data obtained using molecular dynamics (MD) simulations, sum-frequency generation (SFG) spectroscopy, and laser confocal differential interference contrast microscopy (LCM-DIM), we provide a unified view of the experimentally observed variation in quasi-liquid (QL) states. In particular, we disentangle three distinct types of QL states of disordered layers, QL-droplet, and QL-film and discuss…
Harnessing Orbital-to-Spin Conversion of Interfacial Orbital Currents for Efficient Spin-Orbit Torques.
2020
The system generates two errors of "Bad character(s) in field Abstract" for no reason. Please refer to the manuscript for the full abstract.
Evaporation-induced assembly of colloidal crystals
2018
Colloidal crystals are often prepared by evaporation from solution, and there is considerable interest to link the processing conditions to the crystal morphology and quality. Here, we study the evaporation-induced assembly of colloidal crystals using massive-scale nonequilibrium molecular dynamics simulations. We apply a recently developed machine-learning technique to characterize the assembling crystal structures with unprecedented microscopic detail. In agreement with previous experiments and simulations, faster evaporation rates lead to earlier onset of crystallization and more disordered surface structures. Surprisingly, we find that collective rearrangements of the bulk crystal durin…
Grafted polymer layers under shear: A Monte Carlo simulation
1993
Endgrafted polymers at surfaces exposed to a shear flow are modeled by a nonequilibrium Monte Carlo method where the jump rate of effective monomers to neighboring lattice sites against the flow direction is smaller than in the flow direction, assuming that this difference in jump rates is proportional to the local velocity of the flowing fluid. In the dilute case of isolated chains, the velocity profile is assumed linearly increasing with the distance from the surface, while for the case of polymer brushes the screening of the velocity field is calculated using a parabolic density profile for the brush whose height is determined self‐consistently. Linear dimensions of isolated chains are o…
Switching direction of laterally ordered monolayers induced by transfer instability
2007
Langmuir-Blodgett monolayers may show nanoscopic periodic patterns parallel and/or perpendicular to the transfer direction. The experimental findings are interpreted by a nonequilibrium model based on the stability of surfactant concentration and film thickness coupled fluctuations near the meniscus of a surfactant-covered receding thin film. In the high and low transfer speed limits, periodic fluctuations of the fluid subphase thickness, respectively perpendicular and parallel to the transfer, are selected. A qualitative phase diagram shows how transfer speed and film density manage the pattern shape.
Detecting Crystalline Nonequilibrium Phases on the Nanometer Scale
2012
The use of Automated electron Diffraction Tomography (ADT) is presented as a novel approach for crystallization studies at the nanometer scale for nonequilibrium phases. Here, ADT was applied to elucidate the structural identity of the recently reported hexagonal morphology of caffeine crystals, which grow only on specific surfaces. Caffeine was crystallized from solution on a specially treated TEM carbon grid. The analysis of ADT data revealed that the lattice parameters of these hexagons match those of the high temperature α- form of caffeine. Furthermore, it was observed that in this hexagonal morphology, the α-form remained stable for a prolonged period of time. The stabilization of hex…
Wait-and-switch relaxation model: Relationship between nonexponential relaxation patterns and random local properties of a complex system
2006
The wait-and-switch stochastic model of relaxation is presented. Using the ``random-variable'' formalism of limit theorems of probability theory we explain the universality of the short- and long-time fractional-power laws in relaxation responses of complex systems. We show that the time evolution of the nonequilibrium state of a macroscopic system depends on two stochastic mechanisms: one, which determines the local statistical properties of the relaxing entities, and the other one, which determines the number (random or deterministic) of the microscopic and mesoscopic relaxation contributions. Within the proposed framework we derive the Havriliak-Negami and Kohlrausch-Williams-Watts funct…
Nonequilibrium depletion interactions in active microrheology.
2017
Entropic depletion forces arise between mesoscopic bodies that are immersed in a suspension of macromolecules, such as colloid-polymer mixtures. Here we consider the case of a driven colloidal probe in the presence of another, passive colloidal particle, both solvated in an ideal bath of small spherical particles. We calculate the nonequilibrium forces mediated by the depletants on the two colloidal particles within a dynamical superposition approximation (DSA) scheme. In order to assess the quality of this approximation, and to obtain the colloidal microstructure around the driven probe, we corroborate our theoretical results with Brownian dynamics simulations.
Reversibility and Diffusion in Mandelythiamin Decarboxylation. Searching Dynamical Effects in Decarboxylation Reactions
2012
Decarboxylation of mandelylthiamin in aqueous solution is analyzed by means of quantum mechanics/molecular mechanics simulations including solvent effects. The free energy profile for the decarboxylation reaction was traced, assuming equilibrium solvation, while reaction trajectories allowed us to incorporate nonequilibrium effects due to the solvent degrees of freedom as well as to evaluate the rate of the diffusion process in competition with the backward reaction. Our calculations that reproduce the experimental rate constant show that decarboxylation takes place with a non-negligible free energy barrier for the backward reaction and that diffusion of carbon dioxide is very fast compared…