Search results for "Dynamic equilibrium"
showing 10 items of 87 documents
Rate of Mixing for Equilibrium States in Negative Curvature and Trees
2021
In this survey based on the recent book by the three authors, we recall the Patterson-Sullivan construction of equilibrium states for the geodesic flow on negatively curved orbifolds or tree quotients, and discuss their mixing properties, emphasizing the rate of mixing for (not necessarily compact) tree quotients via coding by countable (not necessarily finite) topological shifts. We give a new construction of numerous nonuniform tree lattices such that the (discrete time) geodesic flow on the tree quotient is exponentially mixing with respect to the maximal entropy measure: we construct examples whose tree quotients have an arbitrary space of ends or an arbitrary (at most exponential) grow…
Theory of the growth mode for a thin metallic film on an insulating substrate
2002
We have developed a novel theory predicting the growth mode of a thin metallic film on an insulating substrate. This combines ab initio electronic structure calculations for several ordered metal/insulator interfaces (varying both coverage and substrate lattice constant), with a thermodynamic approach based on microscopic calculations. We illustrate this approach for Ag film deposited on MgO(0 0 1) substrate. Ab initio calculations predict high mobility of adsorbed silver atoms on the perfect magnesia surface even at low temperatures. Our theoretical analysis clearly demonstrates that the growth of metallic islands is predominant at the initial stage of silver deposition, which agrees with …
Equilibrium between Hydroxycycloalkanones and Oxabicycloalkanols
2009
Guido Kramer, Annette Oehlhof, and Herbert Meier Institute of Organic Chemistry, University of Mainz, Duesbergweg 10 – 14, 55099 Mainz, Germany Reprint requests to Prof. Dr. H. Meier. Fax: +49-(0)6131-3925396. E-mail: hmeier@mail.uni-mainz.de Z. Naturforsch. 2009, 64b, 847 – 850; received April 8, 2009 Hydroxycycloalkanones 1 of medium ring size (8 – 10) exist in a transannular tautomeric equilibrium with the corresponding oxabicycloalkan-1-ols 2, which represent hemiacetals. Normally, the bicyclic structures 2 predominate in solution although their portion decreases with increasing solvent polarity. A correlation of the Gibbs reaction enthalpies ∆G (1→2) with the solvent parameters ET (30)…
The reaction enthalpy of hydrogen dissociation calculated with the Small System Method from simulation of molecular fluctuations.
2014
We show how we can find the enthalpy of a chemical reaction under non-ideal conditions using the Small System Method to sample molecular dynamics simulation data for fluctuating variables. This method, created with Hill's thermodynamic analysis, is used to find properties in the thermodynamic limit, such as thermodynamic correction factors, partial enthalpies, volumes, heat capacities and compressibility. The values in the thermodynamic limit at (T,V, μj) are then easily transformed into other ensembles, (T,V,Nj) and (T,P,Nj), where the last ensemble gives the partial molar properties which are of interest to chemists. The dissociation of hydrogen from molecules to atoms was used as a conve…
Dual-Mode Chiral Self-Assembly of Cone-Shaped Subphthalocyanine Aromatics
2020
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of the American Chemical Society, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/jacs.0c07291
Chromospheric evaporation and phase mixing of Alfvén waves in coronal loops
2020
Phase mixing of Alfv\'en waves has been studied extensively as a possible coronal heating mechanism but without the full thermodynamic consequences considered self-consistently. It has been argued that in some cases, the thermodynamic feedback of the heating could substantially affect the transverse density gradient and even inhibit the phase mixing process. In this paper, we use MHD simulations with the appropriate thermodynamical terms included to quantify the evaporation following heating by phase mixing of Alfv\'en waves in a coronal loop and the effect of this evaporation on the transverse density profile. The numerical simulations were performed using the Lare2D code. We set up a 2D l…
Effects of organic aerosol constituents on extinction and absorption coefficients and liquid water contents of fogs and clouds
1978
We have speculated on the influence of organic material on extinction and absorption coefficients and liquid water content of fogs and of clouds immediately after their condensational stage. It results therefore, that the reduction of the speed of growth from fog to cloud droplets due to the presence of organic films largely reduces the properties mentioned. Compared to that their increase coming from the surface tension reduction due to organic material being dissolved or building up films is expected to be less effective.
An Explicit Model for the Thermal-Mechanical Analysis of Hot Metal Forming Processes
1995
Abstract In the paper the authors propose a new finite element code for the coupled thermal-mechanical analysis of hot metal forming processes. As regards the mechanical problem, an explicit algorithm based on the solution of the dynamic equilibrium equation and an explicit time integration scheme is used, while the heat transfer analysis is based on the solution of the thermal equilibrium equations; in order to put the thermal problem in an explicit linear form a three level scheme has been employed for the discretization of the time variable. The model is based on a staggered procedure, in which the mechanical and the thermal analysis are carried out with respect to different time horizon…
A new approach to analysis of relationships between 137Cs activity concentrations in forest soil horizons
2013
The measurements results of 137Cs activity concentrations in forest soil profiles are discussed. In studies some simplifications were considered. First of them concerns disregarding of soil subtype in data analysis. However initially this parameter was considered in data analysis, it was finally ignored. The second assumption drops information about specific soil horizon. Description of 137Cs accumulation is based on relationships between its relative activity concentrations in soil layers. The model formulation was based on the results of exploratory data analysis of the relative 137Cs activity concentrations. In studies the methods designed for compositional data analysis were used. The r…
Computer Simulations of the Electric Interactions between the Phospholipid Head-Groups and Ionic Admixtures in the Membrane Surface
2001
Some phospholipids (e.g. lecithin) form a system of electric dipoles on the membrane surface layer. In the case of lecithin the positive dipole charge is located on the choline and the negative one on the phosphoric molecule group. These dipoles are arranged almost parallel to the membrane surface. Taking the dipole membrane structure as a base for further investigations, a computer model of the electrostatic interaction between the dipole system and the ionic admixture was investigated. The model presumes hexagonal centered or a rectangular flat geometry of the 121 dipoles distribution. The dipoles may rotate freely around round the motionless symmetry axis perpendicular to the system surf…