Search results for "THERMODYNAMICS"
showing 10 items of 2774 documents
Statistical Thermodynamics of Polymer Quantum Systems
2011
Polymer quantum systems are mechanical models quantized similarly as loop quantum gravity. It is actually in quantizing gravity that the polymer term holds proper as the quantum geometry excitations yield a reminiscent of a polymer material. In such an approach both non-singular cosmological models and a microscopic basis for the entropy of some black holes have arisen. Also important physical questions for these systems involve thermodynamics. With this motivation, in this work, we study the statistical thermody- namics of two one dimensional polymer quantum systems: an ensemble of oscillators that describe a solid and a bunch of non-interacting particles in a box, which thus form an ideal…
Surface effects on spinodal decomposition in binary mixtures and the interplay with wetting phenomena.
1994
The phase separation of binary mixtures in a semi-infinite geometry is investigated both by a phenomenological theory and by numerical calculations using a discrete equivalent of the descriptive equations. In the framework of ``model B'' (which describes solid binary mixtures), attention is paid to a proper treatment of the boundary conditions at the free surfaces. We confine ourselves to short-range surface forces and consider parameter values that correspond to both nonwet and wet surfaces in thermal equilibrium. During the initial stages of spinodal decomposition, after a quench from considering an initial condition that corresponds to a completely random concentration distribution, one …
An Improved Empirical Relation to Determine the Particle Number Density of Fluid-Like Ordered Charge-Stabilized Suspensions
2001
Polystyrene as an archetypal charge-stabilized colloid model system was used in this work under well defined preparation conditions. A continuous preparation technique was used to control the suspension parameters salt concentration c and particle number density n. Measurements of n were performed using both conductivity in the completely deionized state and static light scattering. We found a significant deviation between the position of the first maximum of the static structure factor qmax=2π/L and an estimate identifying the relevant length scale L with the average inter-particle distance d¯=n−1/3. Instead, qmax was observed to follow the relation qmax=(2.20±0.03)π/d¯, which is equivalen…
Dynamical phase transitions and their relation to structural and thermodynamic aspects of glass physics.
2020
We review recent developments in structural–dynamical phase transitions in trajectory space based on dynamic facilitation theory. An open question is how the dynamic facilitation perspective on the glass transition may be reconciled with thermodynamic theories that posit collective reorganization accompanied by a growing static length scale and, eventually, a vanishing configurational entropy. In contrast, dynamic facilitation theory invokes a dynamical phase transition between an active phase (close to the normal liquid) and an inactive phase, which is glassy and whose order parameter is either a time-averaged dynamic or structural quantity. In particular, the dynamical phase transition in…
Thermodynamics of the Interaction between the Spike Protein of Severe Acute Respiratory Syndrome Coronavirus-2 and the Receptor of Human Angiotensin-…
2020
Since the end of 2019, the coronavirus SARS-CoV-2 has caused more than 1000000 deaths all over the world and still lacks a medical treatment despite the attention of the whole scientific community. Human angiotensin-converting enzyme 2 (ACE2) was recently recognized as the transmembrane protein that serves as the point of entry of SARS-CoV-2 into cells, thus constituting the first biomolecular event leading to COVID-19 disease. Here, by means of a state-of-the-art computational approach, we propose a rational evaluation of the molecular mechanisms behind the formation of the protein complex. Moreover, the free energy of binding between ACE2 and the active receptor binding domain of the SARS…
Ab initio calculations of Li2(Co, Mn)O8 solid solutions for rechargeable batteries
2019
The presented study has been financed via the Latvian Science Council Grant No. 2018/2-0083. The author is grateful to Professors M. R. Philpott, G. Ceder and G. Borstel for many stimulating discussions during his work at Singapore. We performed all our ab initio calculations at North German Parallel Computer Center located at Hannover (HLRN).
Modelling of light transmittance and reflectance in flat fluidized photoreactors
1992
In recent years several photon induced chemical reactions involving the use of a solid catalyst have been studied. Flat fluidized beds have proved to be promising devices for carrying out these photocatalytic reactions. There is therefore a need for the modelling of light interactions within such kinds of photoreactors. In this paper, a phenomenological model is proposed for simulating the light transmission and reflection in flat fluidized gas-solid photoreactors. A detailed description of the model is presented. The model predictions were compared with experimental data and a satisfactory agreement was found. Correlations were also suggested for the estimation of model parameters. Depuis …
Combined Theoretical and Experimental Study of the Photophysics of Asulam
2013
The photophysics of the neutral molecular form of the herbicide asulam has been described in a joint experimental and theoretical, at the CASPT2 level, study. The unique π → π* aromatic electronic transition (f, ca. 0.5) shows a weak red-shift as the polarity of the solvent is increased, whereas the fluorescence band undergoes larger red-shifts. Solvatochromic data point to higher dipole moment in the excited state than in the ground state (μ(g)μ(e)). The observed increase in pKa in the excited state (pKa* - pKa, ca. 3) is consistent with the results of the Kamlet-Abboud-Taft and Catalán et al. multiparametric approaches. Fluorescence quantum yield varies with the solvent, higher in water (…
Solubilities of Essential Oil Components of Orange in Supercritical Carbon Dioxide
2000
The solubilities of pure limonene and linalool in compressed carbon dioxide have been measured using a flow apparatus at 318.2 K and 328.2 K and pressures ranging from 69 bar to 111 bar. The solubilities were successfully modeled using equations of state (Peng−Robinson, Soave−Redlich−Kwong, 3P1T, Dohrn and Prausnitz nopolar) and a semiempirical equation (Chrastill model). The generalized parameters for the Peng−Robinson EOS were obtained for each system. These parameters were independent of temperature, and they reproduce successfully all data available in the literature. The results show that the solubility of limonene in supercritical carbon dioxide was bigger than the solubility of linal…
Small-angle x-ray scattering experiments for investigating the validity of the two-phase model
1973
A New method for evaluating SAXS curves of polymer samples with lamellar structure is applied to two typical scattering curves measured with a solution-crystallized linear polyethylene and a melt-crystallized branched polyethylene respectively. The method permits a rigorous check of the validity of the two-phase model and yields, without additional measurement, the volume fractions of the two phases and the difference in their densities. The densities can than be obtained by measuring the overall density of the sample. The results are: ρc = 0.996 g/cm3,ρa = 0.854 g/cm3, wa = 0.20 for the solution-crystallized sample; ρc = 0.967 g/cm3,ρa = 0.850 g/cm3, wa = 0.36 for the melt-crystallized sam…