Search results for " Thermodynamics"

Inclusion complexes of triblock L35 copolymer and hydroxyl propyl cyclodextrins: a physico-chemical study

2022

In this work, we studied the formation of supramolecular inclusion complexes (pseudopolyrotaxanes) generated by the interactions between L35 Pluronic (PEO-PPO-PEO triblock copolymer) and hydroxyl propyl-modified cyclodextrins (HP-alpha-CD and HP-beta-CD). The structural characteristics of the L35/CD composites were investigated by X-ray diffraction spectroscopy, which highlighted the effective inclusion of the copolymer. The thermodynamic properties of the pseudopolyrotaxanes were determined through density and speed of sound experiments conducted on aqueous mixtures with various L35/CD compositions, while turbidimetric analyses allowed the investigation of the kinetics of the threading pro…

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…

2018

An analytical model describing the thermoelectric potential production in magnetic nanofluids (dispersions of magnetic and charged colloidal particles in liquid media) is presented. The two major entropy sources, the thermogalvanic and thermodiffusion processes are considered. The thermodiffusion term is described in terms of three physical parameters; the diffusion coefficient, the Eastman entropy of transfer and the electrophoretic charge number of colloidal particles, which all depend on the particle concentration and the applied magnetic field strength and direction. The results are combined with well-known formulation of thermoelectric potential in thermogalvanic cells and compared to …

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.

Interfacial energy effects within the framework of strain gradient plasticity

2009

AbstractIn the framework of strain gradient plasticity, a solid body with boundary surface playing the role of a dissipative boundary layer endowed with surface tension and surface energy, is addressed. Using the so-called residual-based gradient plasticity theory, the state equations and the higher order boundary conditions are derived quite naturally for both the bulk material and the boundary layer. A phenomenological constitutive model is envisioned, in which the bulk material and the boundary layer obey (rate independent associative) coupled plasticity evolution laws, with kinematic hardening laws of differential nature for the bulk material, but of nondifferential nature for the layer…

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…