Au–Ir nanoalloy nucleation during the gas-phase condensation: a comprehensive MD study including different effects

2018 ◽  
Vol 5 (6) ◽  
pp. 1445-1457 ◽  
Author(s):  
Mohsen Abbaspour ◽  
Hamed Akbarzadeh ◽  
Zahra Valizadeh
Keyword(s):  
Gas Phase ◽  
Experimental Results ◽  
Temperature And Pressure ◽  
Increasing Temperature ◽  
Good Agreement

The number of formed clusters and their size increases with the increasing temperature and pressure, which is in good agreement with the experimental results.

scholarly journals Compilation and evaluation of gas phase diffusion coefficients of halogenated organic compounds

2018 ◽  
Vol 5 (7) ◽  
pp. 171936 ◽  
Author(s):  
Wenjun Gu ◽  
Peng Cheng ◽  
Mingjin Tang
Keyword(s):  
Gas Phase ◽  
Diffusion Coefficients ◽  
Input Parameter ◽  
Empirical Method ◽  
Trace Gas ◽  
Temperature And Pressure ◽  
Organic Halogens ◽  
Semi Empirical ◽  
Method Show ◽  
Good Agreement

Organic halogens are of great environmental and climatic concern. In this work, we have compiled their gas phase diffusivities (pressure-normalized diffusion coefficients) in a variety of bath gases experimentally measured by previous studies. It is found that diffusivities estimated using Fuller's semi-empirical method agree very well with measured values for organic halogens. In addition, we find that at a given temperature and pressure, different molecules exhibit very similar mean free paths in the same bath gas, and then propose a method to estimate mean free paths in different bath gases. For example, the pressure-normalized mean free paths are estimated to be 90, 350, 90, 80, 120 nm atm in air (and N 2 /O 2 ), He, argon, CO 2 and CH 4 , respectively, with estimated errors of around ±25%. A generic method, which requires less input parameter than Fuller's method, is proposed to calculate gas phase diffusivities. We find that gas phase diffusivities in He (and air as well) calculated using our method show fairly good agreement with those measured experimentally and estimated using Fuller's method. Our method is particularly useful for the estimation of gas phase diffusivities when the trace gas contains atoms whose diffusion volumes are not known.

A New Equilibrium Model for the Bazarov Urea Synthesis Process

1989 ◽  
Vol 42 (11) ◽  
pp. 1819 ◽  
Author(s):  
LJ Bagnell ◽  
AM Hodges ◽  
M Linton ◽  
AWH Mau
Keyword(s):  
Equilibrium Model ◽  
Ammonium Hydroxide ◽  
Synthesis Process ◽  
Urea Synthesis ◽  
Synthesis Conditions ◽  
A Value ◽  
Excess Water ◽  
Temperature And Pressure ◽  
Increasing Temperature ◽  
Good Agreement

A new equilibrium model for the high temperature and pressure Bazarov urea synthesis process is presented. By including the formation of ammonium hydroxide as an important equilibrium in the process the model can quantitatively predict the yield of urea under the following range of synthesis conditions: NH3/C02 ratios (L) greater than 2, when no excess water is added, in the temperature range 170-210�C. The model also predicts the observed maximum in urea yield with temperature for a given L> 2. New experimental data for L> 9 are presented that confirm the model's prediction that the yield of urea asymptotically approaches 100% at high L ratios. These data also reveal a pressure dependence for the urea yields which becomes more pronounced with increasing temperature and L ratio. In this region the agreement between theory and experiment is generally within 3% in the pressure range 30-50 MPa. Enthalpies of reaction for the formation of urea from ammonium carbamate and for the formation of ammonium hydroxide under urea synthesis conditions have been derived, and are 26 and -40 kJ mol-1 respectively, the former being in good agreement with a value estimated from literature data.

Transposition des cations radicaux aminés en spectrométrie de masse

1984 ◽  
Vol 62 (5) ◽  
pp. 931-938 ◽  
Author(s):  
Henri Edouard Audier ◽  
Jean Pierre Denhez ◽  
Arielle Milliet ◽  
Georges Sozzi
Keyword(s):  
Mass Spectrometry ◽  
Nitrogen Atom ◽  
Gas Phase ◽  
Internal Energy ◽  
Experimental Results ◽  
Ammonia Molecule ◽  
Hydrogen Shift ◽  
Spectrométrie De Masse ◽  
Good Agreement

It is demonstrated in mass spectrometry that alkylamines substituted at C2 and containing weak internal energy isomerize in the gas phase into intermediary ions composed of ionized cyclopropanes complexed with an ammonia molecule. This process is induced by a C3 hydrogen shift on the nitrogen atom. After opening of the cyclopropane, the dissociation of these complexes leads to m/z 44, 58, and 72 ions having [CH3(CH2)nCH NH2] structures. The mechanism of their formation is demonstrated by the MIKE spectra of 13C and deuterium labelled compounds. The experimental results are in good agreement with those described by Gross etal., who studied the fragmentation of the complexes formed during the reaction between substituted ionized cyclopropanes and ammonia in the gas phase.

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>

Inducing Frictional Force to Enhance the Transient Response in Beams

2019 ◽  
Vol 22 (2) ◽  
pp. 88-93
Author(s):  
Hamed Khanger Mina ◽  
Waleed K. Al-Ashtrai
Keyword(s):  
Numerical Analysis ◽  
Transient Response ◽  
Frictional Force ◽  
Damping Ratio ◽  
Experimental Results ◽  
Damping Capacity ◽  
Tightening Force ◽  
Contact Areas ◽  
Good Agreement ◽  
Ansys Workbench

This paper studies the effect of contact areas on the transient response of mechanical structures. Precisely, it investigates replacing the ordinary beam of a structure by two beams of half the thickness, which are joined by bolts. The response of these beams is controlled by adjusting the tightening of the connecting bolts and hence changing the magnitude of the induced frictional force between the two beams which affect the beams damping capacity. A cantilever of two beams joined together by bolts has been investigated numerically and experimentally. The numerical analysis was performed using ANSYS-Workbench version 17.2. A good agreement between the numerical and experimental results has been obtained. In general, results showed that the two beams vibrate independently when the bolts were loosed and the structure stiffness is about 20 N/m and the damping ratio is about 0.008. With increasing the bolts tightening, the stiffness and the damping ratio of the structure were also increased till they reach their maximum values when the tightening force equals to 8330 N, where the structure now has stiffness equals to 88 N/m and the damping ratio is about 0.062. Beyond this force value, increasing the bolts tightening has no effect on stiffness of the structure while the damping ratio is decreased until it returned to 0.008 when the bolts tightening becomes immense and the beams behave as one beam of double thickness.

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.

PHOTOINDUCED NONLINEAR OCTUPOLAR POLARIZATION: TRANSIENT AND PERMANENT REGIMES

1996 ◽  
Vol 05 (04) ◽  
pp. 653-670 ◽  
Author(s):  
CÉLINE FIORINI ◽  
JEAN-MICHEL NUNZI ◽  
FABRICE CHARRA ◽  
IFOR D.W. SAMUEL ◽  
JOSEPH ZYSS
Keyword(s):  
Theoretical Analysis ◽  
Second Harmonic ◽  
Experimental Results ◽  
Polar Field ◽  
Rotational Spectrum ◽  
Dual Frequency ◽  
One Dimensional ◽  
Ethyl Violet ◽  
Disperse Red 1 ◽  
Good Agreement

An original poling method using purely optical means and based on a dual-frequency interference process is presented. We show that the coherent superposition of two beams at fundamental and second-harmonic frequencies results in a polar field with an irreducible rotational spectrum containing both a vector and an octupolar component. This enables the method to be applied even to molecules without a permanent dipole such as octupolar molecules. After a theoretical analysis of the process, we describe different experiments aiming at light-induced noncentrosymmetry performed respectively on one-dimensional Disperse Red 1 and octupolar Ethyl Violet molecules. Macroscopic octupolar patterning of the induced order is demonstrated in both transient and permanent regimes. Experimental results show good agreement with theory.

scholarly journals Lead Recovery from Solid Residues of Copper Industry Using Triethylenetetramine Solution

Minerals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 546
Author(s):  
Mateusz Ciszewski ◽  
Andrzej Chmielarz ◽  
Zbigniew Szołomicki ◽  
Michał Drzazga ◽  
Katarzyna Leszczyńska-Sejda
Keyword(s):  
Lead Extraction ◽  
Pressure Leaching ◽  
Base Metals ◽  
Lead Carbonate ◽  
Pure Lead ◽  
Industrial Processing ◽  
High Temperature And Pressure ◽  
Lead Recovery ◽  
Temperature And Pressure ◽  
Increasing Temperature

Industrial processing of mineral ores and concentrates generates large amounts of solid residues, which can be landfilled or further processed to recover selected elements depending on its economical profitability. Pressure leaching is a technology enabling high recovery of base metals like copper and zinc, transferring others like lead and iron to the solid residue. High temperature and pressure of such leaching leads to formation of sparingly soluble lead jarosite (plumbojarosite). The load of lead landfilled as solid residues resulting from such operation is so big that its recovery is perspective and crucial for waste-limiting technologies. This paper is devoted to lead extraction from pressure leaching residues using triethylenetetramine solution and then its precipitation as a commercial lead carbonate. The highest obtained recovery of lead was 91.3%. Additionally, presented technology allows to manage and recycle amine solution and reuse solid products. Produced pure lead carbonate can be directly added to smelting, not increasing temperature within the furnace.

scholarly journals Comparison of Experimental and Numerical Transient Drop Deformation during Transition through Orifices in High-Pressure Homogenizers

2021 ◽  
Vol 5 (3) ◽  
pp. 32
Author(s):  
Benedikt Mutsch ◽  
Peter Walzel ◽  
Christian J. Kähler
Keyword(s):  
High Pressure ◽  
Visual Analysis ◽  
Imaging Technique ◽  
Extensional Flow ◽  
Droplet Breakup ◽  
Experimental Results ◽  
Drop Deformation ◽  
Droplet Deformation ◽  
Shadow Imaging ◽  
Good Agreement

The droplet deformation in dispersing units of high-pressure homogenizers (HPH) is examined experimentally and numerically. Due to the small size of common homogenizer nozzles, the visual analysis of the transient droplet generation is usually not possible. Therefore, a scaled setup was used. The droplet deformation was determined quantitatively by using a shadow imaging technique. It is shown that the influence of transient stresses on the droplets caused by laminar extensional flow upstream the orifice is highly relevant for the droplet breakup behind the nozzle. Classical approaches based on an equilibrium assumption on the other side are not adequate to explain the observed droplet distributions. Based on the experimental results, a relationship from the literature with numerical simulations adopting different models are used to determine the transient droplet deformation during transition through orifices. It is shown that numerical and experimental results are in fairly good agreement at limited settings. It can be concluded that a scaled apparatus is well suited to estimate the transient droplet formation up to the outlet of the orifice.

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