On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

2017 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Heavy Metals ◽  
Gas Phase ◽  
Phase Formation ◽  
Inorganic Compounds ◽  
Formation Enthalpy ◽  
Computational Time ◽  
Gas Formation ◽  
Formation Enthalpies ◽  
Knudsen Effusion Mass Spectrometry ◽  
Semi Empirical

<p>In the present work, are calculated the gas formation enthalpies (SE; PM3 and PM6) for tin borates: SnB<sub>2</sub>O<sub>4</sub><sup> </sup>and Sn<sub>2</sub>B<sub>2</sub>O<sub>5</sub>. The calculated values are compared with experimental ones, obtained by Knudsen effusion mass spectrometry [3]. It is shown that SE methods, besides their lower computational time consuming can, indeed, provide reliable gas phase formation enthalpy values for inorganic compounds containing heavy metals.</p>

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

2017 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Heavy Metals ◽  
Gas Phase ◽  
Phase Formation ◽  
Inorganic Compounds ◽  
Formation Enthalpy ◽  
Computational Time ◽  
Gas Formation ◽  
Formation Enthalpies ◽  
Knudsen Effusion Mass Spectrometry ◽  
Semi Empirical

<p>In the present work, are calculated the gas formation enthalpies (SE; PM3 and PM6) for tin borates: SnB<sub>2</sub>O<sub>4</sub><sup> </sup>and Sn<sub>2</sub>B<sub>2</sub>O<sub>5</sub>. The calculated values are compared with experimental ones, obtained by Knudsen effusion mass spectrometry [3]. It is shown that SE methods, besides their lower computational time consuming can, indeed, provide reliable gas phase formation enthalpy values for inorganic compounds containing heavy metals.</p>

Accurate Gas Phase Formation Enthalpies of Alloys and Refractories Decomposition Products

2017 ◽  
Vol 56 (3) ◽  
pp. 1386-1401 ◽  
Author(s):  
Yury Minenkov ◽  
Valery V. Sliznev ◽  
Luigi Cavallo
Keyword(s):  
Gas Phase ◽  
Phase Formation ◽  
Decomposition Products ◽  
Formation Enthalpies

scholarly journals Compilation and evaluation of gas phase diffusion coefficients of reactive trace gases in the atmosphere: volume 1. Inorganic compounds

2014 ◽  
Vol 14 (17) ◽  
pp. 9233-9247 ◽  
Author(s):  
M. J. Tang ◽  
R. A. Cox ◽  
M. Kalberer
Keyword(s):  
Gas Phase ◽  
Atmospheric Chemistry ◽  
Diffusion Coefficients ◽  
Inorganic Compounds ◽  
Trace Gases ◽  
Empirical Method ◽  
Phase Diffusion ◽  
Reactive Trace Gases ◽  
Pressure Independent ◽  
Semi Empirical

Abstract. Diffusion of gas molecules to the surface is the first step for all gas–surface reactions. Gas phase diffusion can influence and sometimes even limit the overall rates of these reactions; however, there is no database of the gas phase diffusion coefficients of atmospheric reactive trace gases. Here we compile and evaluate, for the first time, the diffusivities (pressure-independent diffusion coefficients) of atmospheric inorganic reactive trace gases reported in the literature. The measured diffusivities are then compared with estimated values using a semi-empirical method developed by Fuller et al. (1966). The diffusivities estimated using Fuller's method are typically found to be in good agreement with the measured values within ±30%, and therefore Fuller's method can be used to estimate the diffusivities of trace gases for which experimental data are not available. The two experimental methods used in the atmospheric chemistry community to measure the gas phase diffusion coefficients are also discussed. A different version of this compilation/evaluation, which will be updated when new data become available, is uploaded online (https://sites.google.com/site/mingjintang/home/diffusion).

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>

Gas-Phase Formation of the Gomberg-Bachmann Magnesium Ketyl

2008 ◽  
Vol 47 (47) ◽  
pp. 9118-9121 ◽  
Author(s):  
Charlene C. L. Thum ◽  
George N. Khairallah ◽  
Richard A. J. O'Hair
Keyword(s):  
Gas Phase ◽  
Phase Formation

A Review on Current Development of Animal Bone-Based Sorbent for Heavy Metals Removal from Contaminated Water and Wastewater

2021 ◽  
Vol 897 ◽  
pp. 109-115
Author(s):  
Sri Martini ◽  
Kiagus Ahmad Roni ◽  
Dian Kharismadewi ◽  
Erna Yuliwaty
Keyword(s):  
Heavy Metals ◽  
Heavy Metal ◽  
Metal Removal ◽  
Inorganic Compounds ◽  
Heavy Metal Removal ◽  
Influential Factors ◽  
Contaminated Water ◽  
Animal Bone ◽  
Water And Wastewater ◽  
Cow Bone

This review article presents the usage of various animal bones such as chicken bone, fish bone, pig bone, camel bone, and cow bone as reliable biosorbent materials to remove heavy metals contained in contaminated water and wastewater. The sources and toxicity effects of heavy metal ions are also discussed properly. Then specific insights related to adsorption process and its influential factors along with the proven potentiality of selected biosorbents especially derived from animal bone are also explained. As the biosorbents are rich in particular organic and inorganic compounds and functional groups in nature, they play an important role in heavy metal removal from contaminated solutions. Overall, after conducting study reports on the literature, a brief conclusion can be drawn that animal bone waste has satisfactory efficacy as effective, efficient, and environmentally friendly sorbent material.

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