Search results for "Non-Equilibrium Thermodynamics"
showing 10 items of 122 documents
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…
Plasmon mass scale in two dimensional classical nonequilibrium gauge theory
2018
We study the plasmon mass scale in weakly coupled strongly interacting nonabelian gauge theory in a two dimensional configuration that mimics the boost invariant initial color fields in a heavy ion collision. We numerically measure the plasmon mass scale using three different methods: a Hard Thermal Loop (HTL) expression involving the quasiparticle spectrum constructed from Coulomb gauge field correlators, an effective dispersion relation and the measurement of oscillations between electric and magnetic energies after introducing a spatially uniform perturbation to the electric field. We find that the hard thermal loop expression and the uniform electric field measurement are in rough agree…
Linearly polarized gluons and axial charge fluctuations in the glasma
2018
We calculate of the one- and two-point correlation functions of the energy density and the divergence of the Chern-Simons current in the nonequilibrium Glasma state formed in a high-energy nuclear collision. We show that the latter depends on the difference of the total and linearly polarized gluon transverse momentum distributions. Since the divergence of the Chern-Simons current provides the source of axial charge, we infer information about the statistical properties of axial charge production at early times. We further develop a simple phenomenological model to characterize axial charge distributions in terms of distributions of the energy density.
Towards a Thermodynamic Description of Supercontinuum Generation
2009
Based on the kinetic wave theory, we describe continuous-wave supercontinuum generation as a thermalization process, i.e., an irreversible evolution of the optical field towards a state of maximum nonequilibrium entropy.
Simulations clarify when supercooled water freezes into glassy structures
2014
Although liquid water is a ubiquitous substance and its properties are crucial for all living species, the precise understanding of these properties is still a matter of active scientific research. One rather mysterious aspect concerns the conditions when undercooled water freezes not into ice crystals but into glass-like structures. Based on a rather novel type of computer simulation approach, in PNAS, Limmer and Chandler (1) propose a nonequilibrium phase diagram that attempts to clarify the conditions (temperature, pressure, cooling protocol) under which one should observe transitions from undercooled water to different forms of amorphous ice.