COMPUTER MODELING OF CHEMICAL EQUILIBRIUMS IN WO3–H2O SYSTEM

2017 ◽  
pp. 35-48 ◽  
Author(s):  
V.P. Bondarenko ◽  
O.O. Matviichuk
Keyword(s):  
Transition Temperature ◽  
Gas Phase ◽  
Single Phase ◽  
Reference Data ◽  
Maximum Amount ◽  
Reaction Products ◽  
Influence Of Temperature ◽  
Equilibrium Chemical ◽  
Program Data ◽  
Good Agreement

Detail investigation of equilibrium chemical reactions in WO3–H2O system using computer program FacktSage with the aim to establish influence of temperature and quantity of water on formation of compounds of H2WO4 and WO2(OH)2 as well as concomitant them compounds, evaporation products, decomposition and dissociation, that are contained in the program data base were carried out. Calculations in the temperature range from 100 to 3000 °С were carried out. The amount moles of water added to 1 mole of WO3 was varied from 0 to 27. It is found that the obtained data by the melting and evaporation temperatures of single-phase WO3 are in good agreement with the reference data and provide additionally detailed information on the composition of the gas phase. It was shown that under heating of 1 mole single-phase WO3 up to 3000 °С the predominant oxide that exist in gaseous phase is (WO3)2. Reactions of it formation from other oxides ((WO3)3 and (WO3)4) were proposed. It was established that compound H2WO4 is stable and it is decomposed on WO3 and H2O under 121 °C. Tungsten Oxide Hydrate WO2(OH)2 first appears under 400 °С and exists up to 3000 °С. Increasing quantity of Н2О in system leads to decreasing transition temperature of WO3 into both liquid and gaseous phases. It was established that adding to 1 mole WO3 26 mole H2O maximum amount (0,9044–0,9171 mole) WO2(OH)2 under temperatures 1400–1600 °С can be obtained, wherein the melting stage of WO3 is omitted. Obtained data also allowed to state that that from 121 till 400 °С WO3–Н2O the section in the О–W–H ternary system is partially quasi-binary because under these temperatures in the system only WO3 and Н2O are present. Under higher temperatures WO3–Н2O section becomes not quasi-binary since in the reaction products WO3 with Н2O except WO3 and Н2O, there are significant amounts of WO2(OH)2, (WO3)2, (WO3)3, (WO3)4 and a small amount of atoms and other compounds. Bibl. 12, Fig. 6, Tab. 5.

Explaining the magnetism of gold

2017 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Gas Phase ◽  
Computational Study ◽  
Formation Enthalpy ◽  
Gold Atom ◽  
Orbital Energy ◽  
Knudsen Effusion ◽  
Energy Diagram ◽  
Unpaired Electrons ◽  
The Difference ◽  
Good Agreement

<p>In the present work, a computational study is performed in order to clarify the possible magnetic nature of gold. For such purpose, gas phase Au<sub>2</sub> (zero charge) is modelled, in order to calculate its gas phase formation enthalpy. The calculated values were compared with the experimental value obtained by means of Knudsen effusion mass spectrometric studies [5]. Based on the obtained formation enthalpy values for Au<sub>2</sub>, the compound with two unpaired electrons is the most probable one. The calculated ionization energy of modelled Au<sub>2</sub> with two unpaired electrons is 8.94 eV and with zero unpaired electrons, 11.42 eV. The difference (11.42-8.94 = 2.48 eV = 239.29 kJmol<sup>-1</sup>), is in very good agreement with the experimental value of 226.2 ± 0.5 kJmol<sup>-1</sup> to the Au-Au bond<sup>7</sup>. So, as expected, in the specie with none unpaired electrons, the two 6s<sup>1</sup> (one of each gold atom) are paired, forming a chemical bond with bond order 1. On the other hand, in Au<sub>2</sub> with two unpaired electrons, the s-d hybridization prevails, because the relativistic contributions. A molecular orbital energy diagram for gas phase Au<sub>2</sub> is proposed, explaining its paramagnetism (and, by extension, the paramagnetism of gold clusters and nanoparticles).</p>

Diffusion model for deposition of epitaxial GaAs layers prepared by the MOCVD method

1991 ◽  
Vol 56 (10) ◽  
pp. 2020-2029
Author(s):  
Jindřich Leitner ◽  
Petr Voňka ◽  
Josef Stejskal ◽  
Přemysl Klíma ◽  
Rudolf Hladina
Keyword(s):  
Experimental Data ◽  
Growth Rate ◽  
Kinetic Model ◽  
Gas Phase ◽  
Substrate Surface ◽  
Deposition Process ◽  
Hydrogen Atmosphere ◽  
Epitaxial Gaas ◽  
Kinetics Of ◽  
Good Agreement

The authors proposed and treated quantitatively a kinetic model for deposition of epitaxial GaAs layers prepared by reaction of trimethylgallium with arsine in hydrogen atmosphere. The transport of gallium to the surface of the substrate is considered as the controlling process. The influence of the rate of chemical reactions in the gas phase and on the substrate surface on the kinetics of the deposition process is neglected. The calculated dependence of the growth rate of the layers on the conditions of the deposition is in a good agreement with experimental data in the temperature range from 600 to 800°C.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

DIELECTRIC CONSTANT AND SEEBECK COEFFICIENT FOR SEMICONDUCTORS: THERMODYNAMIC AND DFT STUDIES

2013 ◽  
Vol 12 (06) ◽  
pp. 1350057 ◽  
Author(s):  
HSIU-YA TASI ◽  
CHAOYUAN ZHU
Keyword(s):  
Boundary Condition ◽  
Dielectric Constant ◽  
Seebeck Coefficient ◽  
Gas Phase ◽  
Present Method ◽  
Dielectric Constants ◽  
Semiconductor Materials ◽  
Electronic Polarizability ◽  
Seebeck Coefficients ◽  
Good Agreement

Dielectric constants and Seebeck coefficients for semiconductor materials are studied by thermodynamic method plus ab initio quantum density functional theory (DFT). A single molecule which is formed in semiconductor material is treated in gas phase with molecular boundary condition and then electronic polarizability is directly calculated through Mulliken and atomic polar tensor (APT) density charges in the presence of the external electric field. This electronic polarizability can be converted to dielectric constant for solid material through the Clausius–Mossotti formula. Seebeck coefficient is first simulated in gas phase by thermodynamic method and then its value divided by its dielectric constant is regarded as Seebeck coefficient for solid materials. Furthermore, unit cell of semiconductor material is calculated with periodic boundary condition and its solid structure properties such as lattice constant and band gap are obtained. In this way, proper DFT function and basis set are selected to simulate electronic polarizability directly and Seebeck coefficient through chemical potential. Three semiconductor materials Mg 2 Si , β- FeSi 2 and SiGe are extensively tested by DFT method with B3LYP, BLYP and M05 functionals, and dielectric constants simulated by the present method are in good agreement with experimental values. Seebeck coefficients simulated by the present method are in reasonable good agreement with experiments and temperature dependence of Seebeck coefficients basically follows experimental results as well. The present method works much better than the conventional energy band structure theory for Seebeck coefficients of three semiconductors mentioned above. Simulation with periodic boundary condition can be generalized directly to treat with doped semiconductor in near future.

THEORETICAL CALCULATION OF pKb VALUES FOR ANILINES AND SULFONAMIDE DRUGS IN AQUEOUS SOLUTION

2012 ◽  
Vol 11 (02) ◽  
pp. 283-295 ◽  
Author(s):  
BAHRAM GHALAMI-CHOOBAR ◽  
ALI GHIAMI-SHOMAMI ◽  
PARIA NIKPARSA
Keyword(s):  
Gas Phase ◽  
Continuum Model ◽  
Correlation Equation ◽  
Polarizable Continuum Model ◽  
Free Energies ◽  
Pcm Model ◽  
Solvation Models ◽  
Polarizable Continuum ◽  
Better Than ◽  
Good Agreement

In this work, calculations of p K b values have been performed for aniline and its substituted derivatives and sulfonamide drugs by using Gaussian 98 software package. Gas-phase energies were calculated with HF /6-31 G ** and B3LYP /6-31 G ** levels of theory. Free energies of solvation have been computed using the polarizable continuum model (PCM), conductor-like polarizable continuum model (CPCM) and the integral equation formalism-polarizable continuum model (IEFPCM) at the same levels which have been used for geometry determination in the gas-phase. The results show that the calculated p K b values using the B3LYP /6-31 G ** are better than those using the corresponding HF /6-31 G **. At first, the correlation equation was found to determine the p K b values of the investigated anilines. Then, this correlation equation was used to calculate the p K b values of the sulfonamide drugs. The results obtained indicate that the PCM model is a suitable solvation model for calculating p K b values in comparison to the other solvation models. For the investigated compounds a good agreement between the experimental and the calculated p K b values was also observed.

The derivation of the rotational potential function from atom–atom potentials. III. Borohydride compounds

1988 ◽  
Vol 66 (4) ◽  
pp. 791-793 ◽  
Author(s):  
David Smith
Keyword(s):  
Transition Temperature ◽  
Experimental Method ◽  
Potential Function ◽  
Ground Level ◽  
Potential Functions ◽  
The Difference ◽  
Level Degeneracy ◽  
Entropy Of Transition ◽  
Good Agreement

The rotational potential functions for the borohydride ion embedded in potassium and rubidium halides are derived from atom–atom potentials of the Buckingham (exp-6) type. The librational frequencies computed from the potential functions are in good agreement with the observed frequencies. The potential functions for rubidium and potassium borohydrides derived from the atom–atom potentials yield librational frequencies that are about 10% higher than the observed values. Since the entropy of transition for potassium and rubidium borohydrides is less than expected, there is a possibility that there is some ordering of the borohydride ions above the transition temperature. An experimental method is presented for studying the ordering of the borohydride ions based on the difference in the ground level degeneracy of a tetrahedral ion in ordered and disordered states.

The Productivity of Horizontal Wells in an In-Line Development System in Fields with Oil Rims

2021 ◽  
Author(s):  
Dmitriy Alekseevich Samolovov ◽  
Artem Igorevich Varavva ◽  
Vitalij Olegovich Polyakov ◽  
Ekaterina Evgenevna Sandalova
Keyword(s):  
Numerical Experiments ◽  
Single Phase ◽  
Analytical Formula ◽  
Horizontal Wells ◽  
Flow Equation ◽  
Development Pattern ◽  
Phase Flow ◽  
Single Phase Flow ◽  
Limited Applicability ◽  
Good Agreement

Abstract The study proposes an analytical method for calculating the productivity of horizontal wells in a line-drive development pattern in fields with oil rims. The paper presents an analysis of existing techniques and compares them with the results of detailed numerical experiments. It also shows the limited applicability of existing techniques. On the basis of the obtained solution of a single-phase flow equation for a line-drive pattern of horizontal wells, an analytical formula was obtained which more accurately describes the productivity of wells beyond the limits of applicability of existing methods. The resulting formula is in good agreement with the results of a detailed numerical experiment.

Influence of Temperature on Hydraulic Conductivity in Compacted Bentonite

1997 ◽  
Vol 506 ◽  
Author(s):  
W. J. Cho ◽  
J. O. Lee ◽  
K. S. Chun
Keyword(s):  
Hydraulic Conductivity ◽  
Influence Of Temperature ◽  
Temperature Range ◽  
Compacted Bentonite ◽  
Influence Of Temperature On ◽  
Water Saturated ◽  
Increasing Temperature ◽  
Good Agreement

ABSTRACTThe hydraulic conductivities in water saturated bentonites at different densities were measured within temperature range of 20 to 80 °C. The results show that the hydraulic conductivities increase with increasing temperature. The hydraulic conductivities of bentonites at the temperature of 80 °C increase up to about 3 times as high as those at 20 °C. The measured values are in good agreement with those predicted. The change in viscosity of water with temperature contributes greatly to increase of hydraulic conductivity.

Gas-phase oxidation of butene-2

1958 ◽  
Vol 244 (1238) ◽  
pp. 331-344 ◽  
Keyword(s):  
Gas Phase ◽  
Pressure Change ◽  
Reaction Products ◽  
Peroxide Formation ◽  
Time Curve ◽  
Pressure Time ◽  
Initial Oxygen ◽  
Gas Phase Oxidation ◽  
Reactive Radicals ◽  
Reaction Processes

The gas-phase thermal oxidation of butene-2 has been examined over the temperature range 289 to 395°C. No difference in behaviour of the cis and trans forms could be detected. At the higher temperatures the reaction resembled that of the oxidation of propylene in the shape of the pressure-time curve and in the identity of many of the reaction products. At the lower temperatures a decrease in pressure partly due to peroxide formation followed the induction period, and by the end of this time much of the initial oxygen had been consumed. At all temperatures excess olefin produced an apparent inhibiting effect manifested by a decreased yield of carbon monoxide and a fall-off in the maximum rate of pressure change and total pressure change. Reaction processes are discussed, and it is suggested that a peroxide precedes the formation of acetaldehyde. Branching occurs largely through reaction of acetyl radicals produced from the acetaldehyde. The inhibiting effects produced by excess olefin are attributed to the replacement of reactive radicals by the less reactive allylic-type radicals, and the addition reactions of olefin at higher olefin concentrations lead to polymerization and a low or negative overall pressure change.

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