Search results for "Equilibrium thermodynamic"
showing 10 items of 139 documents
Strong thermal nonequilibrium in hypersonic CO and CH4 probed by CRDS
2015
A new experimental setup coupling a High Enthalpy Source (HES) reaching 2000 K to a cw-cavity ring-down spectrometer has been developed to investigate rotationally cold hot bands of polyatomic molecules in the [1.5, 1.7] μm region. The rotational and vibrational molecular degrees of freedom are strongly decoupled in the hypersonic expansion produced by the HES and probed by cavity ring-down spectroscopy. Carbon monoxide has been used as a first test molecule to validate the experimental approach. Its expansion in argon led to rotational and vibrational temperatures of 6.7 ± 0.8 K and 2006 ± 476 K, respectively. The tetradecad polyad of methane (1.67 μm) was investigated under similar condit…
Pattern Formation Kinetics for Charged Molecules on Surfaces: Microscopic Correlation Function Analysis
2011
The kinetics of pattern formation and phase separation in a system of two types of oppositely charged molecules with competing short- and long-range interactions on surfaces/interfaces is studied combining three methods: a microscopic formalism of the joint correlation functions, reverse Monte Carlo, and nonequilibrium charge-screening factors. The molecular ordering occurs on the background of the Ostwald ripening and thus is strongly nonequilibrium. We have demonstrated how initial random distribution of molecules is changed for loose similar-molecule aggregates, with further reorganization into dense macroscopic domains of oppositely charged molecules. Pattern formation process is charac…
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 heat of transfer in a chemical reaction at equilibrium.
2007
International audience; We study a reacting mixture (2F $ F2) in a temperature gradient. We had previously used boundary-driven non-equilibrium molecular dynamics (NEMD) simulations to study this system, and found that the reaction was close to local chemical equilibrium in temperature gradients up to 1012 K/m. Using the condition of local chemical equilibrium, we show that the heat of transfer of the reacting mixture is equal to minus the enthalpy of the reaction. The fact that the sign of the heat of transfer is determined by the type of reaction adds insight to the discussion of the origin of the sign
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…