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Lattice dynamical and thermodynamical properties of ReB_2,RuB_2,and OsB_2 compounds in the ReB_2 structure

Chinese Physics B 2012年第10期21卷 355-361页

作者： E.Deligoz K.Colakoglu Y.O.Ciftci Department of Physics Aksaray University68100AksarayTurkey Department of Physics Gazi UniversityTeknikokullar06500AnkaraTurkey

Structural and lattice dynamical properties of ReB2,RuB2,and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient *** present results show that these compounds are dynamically stable for the considered *** temperature-dependent behaviors of thermodynamical properties such as internal energy,free energy,entropy,and heat capacity are also *** obtained results are in good agreement with the available experimental and theoretical data.

关键词： ab initio calculations lattice dynamical properties thermodynamical properties diborides

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Molecular dynamics simulation of thermodynamical properties of copper clusters

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Chinese Physics B 2007年第2期16卷 405-410页

作者：毋志民王新强杨嫒嫒 Department of Physics College of Science Chongqing University Chongqing 400044 China Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Science Beijing 100080 China

The melting and freezing processes of CUN （N =180, 256, 360, 408, 500, 628 and 736） nanoclnsters are simulated by using micro-canonical molecular dynamics simulation technique, The potential energies and the heat capacities as a function of temperature are obtained. The results reveal that the melting and freezing points increase almost linearly with the atom number in the cluster increasing. All copper nanoclusters have negative heat capacity around the melting and freezing points, and hysteresis effect in the melting/freezing transition is derived in CUN nanoclusters for the first time.

关键词： Copper Cluster thermodynamical properties Molecular Dynamics

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An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc_2AlC MAX compound

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Chinese Physics B 2016年第10期25卷 103-108页

作者： M A Ali M T Nasir M R Khatun A K M A Islam S H Naqib Department of Physics Chittagong University of Engineering and Technology Department of Arts & Sciences Bangladesh Army University of Science and Technology Department of Physics University of Rajshahi International Islamic University Chittagong

The structural vibrational, thermodynamical, and optical properties of potentially technologically important, weakly coupled MAX compound, Sc2 Al C are calculated using density functional theory(DFT). The structural properties of ScAlC are compared with the results reported earlier. The vibrational, thermodynamical, and optical properties are theoretically estimated for the first time. The phonon dispersion curve is calculated and the dynamical stability of this compound is investigated. The optical and acoustic modes are observed clearly. We calculate the Helmholtz free energy(F), internal energy(E), entropy(S), and specific heat capacity(Cv) from the phonon density of states. Various optical parameters are also calculated. The reflectance spectrum shows that this compound has the potential to be used as an efficient solar reflector.

关键词： MAX compound phonon dispersion thermodynamical properties optical properties

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Semi-clathrate hydrate based carbon dioxide capture and separation techniques

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Frontiers of Environmental Science & Engineering 2023年第12期17卷 1-29页

作者： Lijuan Gu Hailong Lu Beijing International Center for Gas Hydrate School of Earth and Space SciencesPeking UniversityBeijing 100871China National Engineering Research Center for Gas Hydrate Exploration and Development Guangzhou 511466China

CO_(2)is considered as the main contributor to global warming,and hydrate enclathration is an efficient way for carbon capture and separation(CCS).Semi-clathrate hydrate(SCH)is a type of clathrate hydrate capable of encaging CO_(2)molecules under mild temperature and pressure *** has numerous unique advantages,including high thermal stability,selective absorption of gas molecules with proper size and recyclable,making it a promising candidate for *** SCH based CCS technology is in the developing stage and great efforts have to be conducted to improve the performance that is determined by their thermodynamical and structural *** review summarizes and compares the thermodynamic and structural properties of SCH and quaternary salt hydrates with gas mixtures to be captured and *** on the description of the physical properties of SCH and hydrate of quaternary salts with gas mixture,the CO_(2)capture and separation from fuel gas,flue gas and biogas with SCH are *** review focuses on the use of tetra-nbutyl ammonium halide and tetra-n-butyl phosphonium halide,which are the current application *** review aims to provide guidance for the future applications of SCH.

关键词： Semi-clathrate hydrate Tetra-n-butyl ammonium halide Tetra-n-butyl phosphonium halide Structure thermodynamical properties CO_(2) capture and separation

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