Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity
نویسندگان
چکیده
منابع مشابه
simulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water
abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...
hazard evaluation of gas condensate stabilization and dehydration unit of parsian gas refinery using hazop procedures
شناسایی مخاطرات در واحد 400 پالایشگاه گاز پارسیان. در این پروزه با بکارگیری از تکنیک hazop به شناسا یی مخاطرات ، انحرافات ممکن و در صورت لزوم ارایه راهکارهای مناسب جهت افزایش ایمنی فرا یند پرداخته میگردد. شرایط عملیاتی مخاطره آمیز نظیر فشار و دمای بالا و وجود ترکیبات مختلف سمی و قابل انفجار در واحدهای پالایش گاز، ضرورت توجه به موارد ایمنی در این چنین واحدهایی را مشخص می سازد. مطالعه hazop یک ر...
Gas-phase thermochemistry of VH and CrH
The homolytic bond dissociation energies of the transition-metal neutral hydrides, D’(M-H) (M = V, Cr) , are experimentally determined by using guided ion beam tandem mass spectrometry to measure the kinetic energy dependence of the endothermic hydride abstraction reactions of M+ with mono-, di-, and trimethylamine. From the thresholds of these reactions, we derive the 0 K values of DO(V-H)=2.1...
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Theoretical approaches to the thermochemistry of silicate anions have so far focused on gas-phase molecular orbital and density functional theory (DFT) calculations. These calculations predict that in the presence of hydroxide ligands the most stable singly charged anion of the silicic acid H4SiO4 is the five-coordinated anion H5SiO5 . However, experimental evidence from in situ nuclear magneti...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4962627