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.

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>

Effect of leakage and blockage on the acoustic behavior of particle filters

2019 ◽  
Vol 67 (6) ◽  
pp. 483-492
Author(s):  
Seonghyeon Baek ◽  
Iljae Lee
Keyword(s):  
Transfer Matrix ◽  
Particle Filters ◽  
Acoustic Analysis ◽  
Transmission Loss ◽  
One Dimensional ◽  
Filter System ◽  
The Difference ◽  
The One ◽  
Analytical Approaches ◽  
Good Agreement

The effects of leakage and blockage on the acoustic performance of particle filters have been examined by using one-dimensional acoustic analysis and experimental methods. First, the transfer matrix of a filter system connected to inlet and outlet pipes with conical sections is measured using a two-load method. Then, the transfer matrix of a particle filter only is extracted from the experiments by applying inverse matrices of the conical sections. In the analytical approaches, the one-dimensional acoustic model for the leakage between the filter and the housing is developed. The predicted transmission loss shows a good agreement with the experimental results. Compared to the baseline, the leakage between the filter and housing increases transmission loss at a certain frequency and its harmonics. In addition, the transmission loss for the system with a partially blocked filter is measured. The blockage of the filter also increases the transmission loss at higher frequencies. For the simplicity of experiments to identify the leakage and blockage, the reflection coefficients at the inlet of the filter system have been measured using two different downstream conditions: open pipe and highly absorptive terminations. The experiments show that with highly absorptive terminations, it is easier to see the difference between the baseline and the defects.

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.

Effect of Magnetic Fields on the Resistance and Microstructure of Al-Cu Alloy during Solidification Processing

2011 ◽  
Vol 287-290 ◽  
pp. 2916-2920
Author(s):  
Chun Yan Ban ◽  
Peng Qian ◽  
Xu Zhang ◽  
Qi Xian Ba ◽  
Jian Zhong Cui
Keyword(s):  
Magnetic Field ◽  
Magnetic Fields ◽  
Turning Points ◽  
Probe Method ◽  
Solidification Processing ◽  
Ac Magnetic Field ◽  
Dc Magnetic Field ◽  
Cu Alloy ◽  
The Difference ◽  
Good Agreement

The resistance of Al-21%Cu alloy under no magnetic field, DC magnetic field and AC magnetic field from liquid to solid was measured by a four-probe method. The difference of resistance versus temperature curves (R-T curves) was analyzed. It is found that the R-T curves of Al-21%Cu alloy are monotone decreasing and have two obvious turning points. Under DC magnetic field, the liquidus and solidus temperatures of the alloy both decrease, while under AC magnetic field, the liquidus and solidus temperatures both increase. There is a good agreement between the microstructure of quenching sample and R-T curves. The mechanism of the effect of magnetic fields was discussed.

Local atomic structure in tetragonal pure ZrO2nanopowders

2010 ◽  
Vol 43 (2) ◽  
pp. 227-236 ◽  
Author(s):  
Leandro M. Acuña ◽  
Diego G. Lamas ◽  
Rodolfo O. Fuentes ◽  
Ismael O. Fábregas ◽  
Márcia C. A. Fantini ◽  
...  
Keyword(s):  
Tetragonal Phase ◽  
Local Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Atomic Structures ◽  
Crystallite Sizes ◽  
Exafs Study ◽  
The Difference ◽  
X Ray Absorption ◽  
Good Agreement

The local atomic structures around the Zr atom of pure (undoped) ZrO2nanopowders with different average crystallite sizes, ranging from 7 to 40 nm, have been investigated. The nanopowders were synthesized by different wet-chemical routes, but all exhibit the high-temperature tetragonal phase stabilized at room temperature, as established by synchrotron radiation X-ray diffraction. The extended X-ray absorption fine structure (EXAFS) technique was applied to analyze the local structure around the Zr atoms. Several authors have studied this system using the EXAFS technique without obtaining a good agreement between crystallographic and EXAFS data. In this work, it is shown that the local structure of ZrO2nanopowders can be described by a model consisting of two oxygen subshells (4 + 4 atoms) with different Zr—O distances, in agreement with those independently determined by X-ray diffraction. However, the EXAFS study shows that the second oxygen subshell exhibits a Debye–Waller (DW) parameter much higher than that of the first oxygen subshell, a result that cannot be explained by the crystallographic model accepted for the tetragonal phase of zirconia-based materials. However, as proposed by other authors, the difference in the DW parameters between the two oxygen subshells around the Zr atoms can be explained by the existence of oxygen displacements perpendicular to thezdirection; these mainly affect the second oxygen subshell because of the directional character of the EXAFS DW parameter, in contradiction to the crystallographic value. It is also established that this model is similar to another model having three oxygen subshells, with a 4 + 2 + 2 distribution of atoms, with only one DW parameter for all oxygen subshells. Both models are in good agreement with the crystal structure determined by X-ray diffraction experiments.

Control of Multiple Mobile Agents Via Artificial Potential Functions and Random Motion

2007 ◽  
Author(s):  
Manish Kumar ◽  
Devendra P. Garg ◽  
Randy Zachery
Keyword(s):  
Potential Function ◽  
Mobile Agents ◽  
Formation Control ◽  
Cluster Formation ◽  
Limited Range ◽  
Random Motion ◽  
Potential Functions ◽  
Random Behavior ◽  
Artificial Potential Function ◽  
Multiple Mobile Agents

This paper investigates the effectiveness of designed random behavior in cooperative formation control of multiple mobile agents. A method based on artificial potential functions provides a framework for decentralized control of their formation. However, it implies heavy communication costs. The communication requirement can be replaced by onboard sensors. The onboard sensors have limited range and provide only local information, and may result in the formation of isolated clusters. This paper proposes to introduce a component representing random motion in the artificial potential function formulation of the formation control problem. The introduction of the random behavior component results in a better chance of global cluster formation. The paper uses an agent model that includes both position and orientation, and formulates the dynamic equations to incorporate that model in artificial potential function approach. The effectiveness of the proposed method is verified via extensive simulations performed on a group of mobile agents and leaders.

Dose-window dependence on Si crystal orientation in separation by implanted oxygen substrate formation

2004 ◽  
Vol 19 (12) ◽  
pp. 3607-3613 ◽  
Author(s):  
H. Iikawa ◽  
M. Nakao ◽  
K. Izumi
Keyword(s):  
Experimental Data ◽  
Numerical Analysis ◽  
Crystal Orientation ◽  
Oxygen Ion ◽  
The Difference ◽  
First Time ◽  
Good Agreement

Separation by implemented oxygen (SIMOX)(111) substrates have been formed by oxygen-ion (16O+) implantation into Si(111), showing that a so-called “dose-window” at 16O+-implantation into Si differs from Si(100) to Si(111). In SIMOX(100), an oxygen dose of 4 × 1017/cm2 into Si(100) is widely recognized as the dose-window when the acceleration energy is 180 keV. For the first time, our work shows that an oxygen dose of 5 × 1017/cm2 into Si(111) is the dose-window for the formation of SIMOX(111) substrates when the acceleration energy is 180 keV. The difference between dose-windows is caused by anisotropy of the crystal orientation during growth of the faceted buried SiO2. We also numerically analyzed the data at different oxidation velocities for each facet of the polyhedral SiO2 islands. Numerical analysis results show good agreement with the experimental data.

scholarly journals Thunderstorm outflows preceding epidemics of asthma during spring and summer

Thorax ◽  
2001 ◽  
Vol 56 (6) ◽  
pp. 468-471
Author(s):  
G B Marks ◽  
J R Colquhoun ◽  
S T Girgis ◽  
M Hjelmroos Koski ◽  
A B A Treloar ◽  
...  
Keyword(s):  
Pollen Grains ◽  
Ground Level ◽  
Fold Increase ◽  
Underlying Mechanism ◽  
Detailed Examination ◽  
Asthma Exacerbations ◽  
Eastern Australia ◽  
The Difference ◽  
High Concentrations ◽  
Thunderstorm Outflow

BACKGROUNDA study was undertaken to assess the importance of thunderstorms as a cause of epidemics of asthma exacerbations and to investigate the underlying mechanism.METHODSA case control study was performed in six towns in south eastern Australia. Epidemic case days (n = 48) and a random sample of control days (n = 191) were identified by reference to the difference between the observed and expected number of emergency department attendances for asthma. The occurrence of thunderstorms, their associated outflows and cold fronts were ascertained, blind to case status, for each of these days. In addition, the relation of hourly pollen counts to automatic weather station data was examined in detail for the period around one severe epidemic of asthma exacerbations. The main outcome measure was the number of epidemics of asthma exacerbations.RESULTSThunderstorm outflows were detected on 33% of epidemic days and only 3% of control days (odds ratio 15.0, 95% confidence interval 6.0 to 37.6). The association was strongest in late spring and summer. Detailed examination of one severe epidemic showed that its onset coincided with the arrival of the thunderstorm outflow and a 4–12 fold increase in the ambient concentration of grass pollen grains.CONCLUSIONSThese findings are consistent with the hypothesis that some epidemics of exacerbations of asthma are caused by high concentrations of allergenic particles produced by an outflow of colder air, associated with the downdraught from a thunderstorm, sweeping up pollen grains and particles and then concentrating them in a shallow band of air at ground level. This is a common cause of exacerbations of asthma during the pollen season.

Note on the Chemical Constant of Chlorine

1925 ◽  
Vol 22 (4) ◽  
pp. 491-492 ◽  
Author(s):  
R. R. S. Cox
Keyword(s):  
Experimental Data ◽  
Good Deal ◽  
Absolute Zero ◽  
Chemical Constant ◽  
The Difference ◽  
Heat Of Dissociation ◽  
Good Agreement

Since the publication of a previous paper on chemical constants, some further experimental data upon the dissociation of chlorine by Wohl have appeared, from which a new and rather more satisfactory value of the chemical constant of diatomic chlorine can be calculated. Wohl concludes that Q0, the heat of dissociation at absolute zero, is – 57,000 calories. This is in good agreement with Henglein's value – 54,000 but differs from that of Trautz and Stackel, namely – 71,000, which is the value adopted in the previous paper. Q0 is necessarily an adjustable constant, and since Wold's value gives results which are a good deal more concordant with each other and with the theory, we now take Q0 = − 57,000. Wohl also uses hv0/k = 902 instead of 1093, but as the difference made by this change is very small compared with other disagreements, we retain the value 1093. The following table gives the new values of Γ (Cl2), calculated in the same way as before. The initials at the heads of the columns refer to the results of Henglein, Trautz and Wohl respectively.

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