Prediction of thermodynamic properties of actinide and lanthanide compounds

Prediction of thermodynamic properties of actinide and lanthanide compounds 1 2 corresp first-author Corresponding author. E-mail: luchhi@126.com Corresponding author. E-mail: luchhi@126.com luchhi@126.com 2 1 3 2 Chengdu University of Technology, Chengdu 610059, China Chengdu University of Technology, Chengdu 610059, China China Academy of Engineering Physics, P.O. Box 919-71, Mianyang 621900, China China Academy of Engineering Physics, P.O. Box 919-71, Mianyang 621900, China Department of Chemistry, Fuzhou University, Fuzhou 350002, China Department of Chemistry, Fuzhou University, Fuzhou 350002, China Several relationship models for thermodynamic functions of actinide and lanthanide compounds are built. The descriptors such as the difference of atomic radii between metal atoms and nonmetal atoms and the molecular mass are used in quantitative structure-activity/property relationships. The relative errors for entropy and heat capacity are less than 20% in the majority of gaseous compounds. Similar results are obtained from solid compounds. QSPR Actinide Lanthanide Compound Thermodynamics property References Grossmann R , Maier HJ , Szerypo J , et al . Nucl Instr Meth in Phys Res A , 2008 , 590 : 122 - 125 . Nucl Instr Meth in Phys Res A King W D , Wilmarth W R , Hobbs D T , et al . J Alloys Compd , 2008 , 458 : 158 - 160 . J Alloys Compd Kutty KV G , Asuvathraman R , Madhavan R R , et al . J Phys Chem Solids , 2005 , 66 : 596 - 601 . J Phys Chem Solids Swamy V , Seifert HJ , Aldinger F . J Alloys Compd , 1998 , 269 : 201 - 207 . J Alloys Compd Cordfunke E , Konings R . Thermochim Acta , 2001 , 375 : 65 - 79 . Thermochim Acta Zinkevich M . Progress in Materials Science , 2007 , 52 : 597 - 647 . Progress in Materials Science Navrotsky A , Benoist L , Lefebvre H . J Am Ceram Soc , 2005 , 88 : 2942 - 2944 . J Am Ceram Soc Sheldon RI , Mulford RNR . J Nucl Mater , 1991 , 185 : 297 - 298 . J Nucl Mater Kaszuba JP , Runde W . Environ Sci Technol , 1999 , 33 : 4427 - 4433 . Environ Sci Technol Ogawa T , Kobayashi F , Sato T , et al . J Alloys Compd , 1998 , 271-273 : 347 - 354 . J Alloys Compd Ruello P , Desgranges L , Baldinozzi G , et al . Journal of Physics and Chemistry of Solids . 2005 , 66 ( 5 ): 823 - 831 . Journal of Physics and Chemistry of Solids Maran U , Sild S , Kahn I , et al . Future Generation Computer Systems , 2007 , 23 : 76 - 83 . Future Generation Computer Systems Liu S , Cai S , Cao C , et al . J Chem Inf Comput Sci , 2000 , 40 : 1337 - 1348 . J Chem Inf Comput Sci Dyekjaer JD , Jonsdottir SO . Industrial and Engineering Chemistry Research , 2003 , 42 : 4241 - 4259 . Industrial and Engineering Chemistry Research Beck B , Breindl A , Clark T . Journal of Chemical Information and Computer Sciences . 2000 , 40 : 1046 - 1051 . Journal of Chemical Information and Computer Sciences Chalk AJ , Beck B , Clark T . Journal of Chemical Information and Computer Sciences , 2001 , 41 : 457 - 462 . Journal of Chemical Information and Computer Sciences Chen J , Peijnenburg WJGM , Quan X , et al . Chemosphere , 2000 , 40 : 1319 - 1326 . Chemosphere Frisch MJ , Trucks GW , Schlegel HB , et al . Gaussian 03. Revision B.01 . Pittsburgh PA : Gaussian, Inc ., 2003 . Gaussian 03. Revision B.01 Ochterski JW . Thermochemistry in Gaussian Accessed . Gaussian, Inc ., 2000 . Thermochemistry in Gaussian Accessed Tang Y . Statistic mechanics and its application in physical chemistry . Beijing : Science Press , 1964 . Statistic mechanics and its application in physical chemistry Liu G , Dai S . Application of chemical statistic mechanics . Beijing : Science Press , 2001 . Application of chemical statistic mechanics Yang H L , Wang Z D , Huang Y P , et al . Journal Wuhan University of Technology, Materials Science Edition , 2004 , 19 : 41 - 43 . Journal Wuhan University of Technology, Materials Science Edition Liang Y , Che Y . Handbook for inorganic thermodynamic data . Shenyang : Northeast University Press , 1993 . Handbook for inorganic thermodynamic data Lemire RJ . Chemical thermodynamics of neptunium and plutonium . New York : Elsevier , 2001 . Chemical thermodynamics of neptunium and plutonium Guillaumont R . Update on the chemical thermodynamics of uranium, neptunium, plutonium, americium and technetium . New York : Elsevier , 2003 . Update on the chemical thermodynamics of uranium, neptunium, plutonium, americium and technetium 10.1016/S1001-8042(08)60042-1 O614;0642 Supported by the National Key Laboratory Foundation of China (Grant No. : 9140C6601010804) and Sichuan Provincial Key Laboratory for Applied Nuclear Technology in Geology Foundation (Grant No. 27-7) 2007-07-12 2008-06-20 2021-01-19 2008 Nuclear Science and Techniques 03 19