Hydrogen and deuterium in shock wave experiments, ab initio simulations and chemical picture modeling

被引:11
|
作者
Holst, B. [1 ]
Redmer, R. [1 ]
Gryaznov, V. K. [2 ,3 ]
Fortov, V. E. [2 ,3 ]
Iosilevskiy, I. L. [2 ,4 ]
机构
[1] Univ Rostock, Inst Phys, D-18051 Rostock, Germany
[2] Russian Acad Sci, Joint Inst High Temp, Moscow 125412, Russia
[3] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Region, Russia
[4] State Univ, Joint Inst High Temp, Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia
来源
EUROPEAN PHYSICAL JOURNAL D | 2012年 / 66卷 / 04期
关键词
EQUATION-OF-STATE; MOLECULAR-DYNAMICS SIMULATIONS; THERMODYNAMIC FUNCTIONS; FLUID HYDROGEN; DENSE HYDROGEN; TEMPERATURE; PLASMA; DISSOCIATION; TRANSITION; PRESSURES;
D O I
10.1140/epjd/e2012-20650-3
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We present equation of state data of shock compressed hydrogen and deuterium. These have been calculated in the physical picture by using ab initio molecular dynamics simulations based on finite temperature density functional theory as well as in the chemical picture via the Saha-D model. The results are compared in detail with data of shock wave experiments obtained for condensed and gaseous precompressed hydrogen and deuterium targets in a wide range of shock compressions from low pressures up to megabars.
引用
收藏
页数:6
相关论文
共 50 条
  • [31] Ab initio molecular dynamics simulations of excited hydrogen halides and methyl halides
    Kumar, Anupriya
    Lee, Eun Cheol
    Lee, Sik
    Kolaski, Maciej
    [J]. CHEMICAL PHYSICS LETTERS, 2009, 482 (4-6) : 189 - 194
  • [32] Chemical inactivity of GaN(0001) surface - The role of oxygen adsorption - Ab initio picture
    Kempisty, Pawel
    Strak, Pawel
    Sakowski, Konrad
    Krukowski, Stanislaw
    [J]. MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2019, 91 : 252 - 259
  • [33] Photochemistry of hydrogen bonded heterocycles probed by photodissociation experiments and ab initio methods
    Slavicek, Petr
    Farnik, Michal
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (26) : 12123 - 12137
  • [34] Microsolvation of methyl hydrogen peroxide: Ab initio quantum chemical approach
    Kulkarni, Anant D.
    Rai, Dhurba
    Bartolotti, Libero J.
    Pathak, Rajeev K.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (05):
  • [35] Control of Functionalities in GO: Effect of Bronsted Acids as Supported by Ab Initio Simulations and Experiments
    Yadav, Nisha
    Kallur, Vedha
    Chakraborty, Dwaipayan
    Johari, Priya
    Lochab, Bimlesh
    [J]. ACS OMEGA, 2019, 4 (05): : 9407 - 9418
  • [36] Ab initio molecular dynamics simulations of water under static and shock compressed conditions
    Goldman, Nir
    Fried, Laurence E.
    Mundy, Christopher J.
    Kuo, I-F. William
    Curioni, Alessandro
    Reed, Evan J.
    [J]. SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 2007, 955 : 443 - +
  • [37] Plasma degradation of water organic pollutants: Ab initio molecular dynamics simulations and experiments
    Brault, Pascal
    Bilea, Florin
    Magureanu, Monica
    Bradu, Corina
    Aubry, Olivier
    Rabat, Herve
    Hong, Dunpin
    [J]. PLASMA PROCESSES AND POLYMERS, 2023, 20 (11)
  • [38] Simulations of chemical reactions in proteins and solutions by ab initio and related approaches.
    Warshel, A
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 218 : U527 - U528
  • [39] Ab-initio modeling of acceptor-hydrogen complexes in CdTe
    Alberto, P
    Torres, VJB
    Coutinho, J
    Briddon, PR
    [J]. PHYSICA B-CONDENSED MATTER, 2006, 376 : 775 - 777
  • [40] Modeling the Water-Bioglass Interface by Ab Initio Molecular Dynamics Simulations
    Tilocca, Antonio
    Cormack, Alastair N.
    [J]. ACS APPLIED MATERIALS & INTERFACES, 2009, 1 (06) : 1324 - 1333