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Volumn 94, Issue 6, 2005, Pages

Polymerization of formic acid under high pressure

Author keywords

[No Author keywords available]

Indexed keywords

FORMIC ACIDS; HYDROGEN BONDED MOLECULES; OSCILLATOR PARAMETERS; PROTON TRANSFER;

EID: 18144377050     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.94.065505     Document Type: Article
Times cited : (77)

References (31)
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  • 14
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    • edited by M. H. Manghnani, W. J. Nellis, and M. Nicol (Universities Press, Hyderabad, India)
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    • (2000) Science and Technology of High Pressure , pp. 125-128
    • Yamawaki, H.1
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    • note
    • The monochromatic x-ray beam was focused to a 10 μm diameter spot. The powder diffraction was collected on a MAR 345 electronic image plate detector. The sample was prepared by repeated cycling of pressure (below 15 GPa) at two temperatures (77-300 K). This procedure allowed us to obtain quasipowder ringlike x-ray two-dimensional patterns, which would otherwise be spotty because of the sample texture.
  • 19
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    • R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985); CPMD, version 3.7: copyright IBM Corp., 1993-2003, copyright Tro MPI fuer Festkoerperforschung Stuttgart, 1997-2001 (www.cpmd.org).
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    • copyright IBM Corp., 1993-2003, copyright Tro MPI fuer Festkoerperforschung Stuttgart, 1997-2001
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    • CPMD, Version 3.7
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    • note
    • For crystalline FA, constant volume and temperature (T = 298 K) Born-Oppenheimer MD simulations starting from an optimized structure were performed for 5 ps. For amorphous FA, an initial liquid configuration was generated from classical MD under constant P, T conditions. The system was cooled to the glass phase at 298 K. After the classical simulation, a 5 ps CPMD equilibration at fixed T was performed, followed by a 5 ps data collection.
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    • Oxford University Press, Oxford
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