Simple Molecular Systems at Very High Pressures: Computer simulation studies.

• Chiarotti Guido L.

  Istituto Nazionale di Fisica della Materia (INFM) International School for Advanced Studies (SISSA)

• Ancilotto F.

  Istituto Nazionale di Fisica della Materia (INFM) Dipartimento di Fisica, Universitá di Padova

• Bernasconi M.

  Istituto Nazionale di Fisica della Materia (INFM) Dipartimento di Scienza dei Matetiali, Universitá di Milano

• Bernard S.

  Commissariat à l'Energie Atomique

• Cavazzoni C.

  Istituto Nazionale di Fisica della Materia (INFM) International School for Advanced Studies (SISSA)

• Focher P.

  International School for Advanced Studies (SISSA)

• Kohanoff J.

  International Centre for Theoretical Physics (ICTP)

• Parrinello M.

  Max-Planck-Institut für Festkörperforschung

• Scandolo S.

  Istituto Nazionale di Fisica della Materia (INFM) International School for Advanced Studies (SISSA) International Centre for Theoretical Physics (ICTP)

• Serra S.

  Istituto Nazionale di Fisica della Materia (INFM) International School for Advanced Studies (SISSA)

• Tosatti E.

  Istituto Nazionale di Fisica della Materia (INFM) International School for Advanced Studies (SISSA) International Centre for Theoretical Physics (ICTP)

Bibliographic Information

Other Title

• Simple Molecular Systems at Very High P

Abstract

We discuss the application of ab initio molecular dynamics simulations results to a variety of simple molecular systems under pressure. In particular we consider the polymerization and subsequent amorphization of C₂H₂ crystals upon compression up to 50 GPa, the determination of the ground state structure of the broken symmetry phase of H₂ in the pressure range 100-150 GPa, the fate of methane and ammonia along the isentrope of the middle ice layers of Neptune. We also discuss preliminary applications to O₂ and CO.

Journal

• The Review of High Pressure Science and Technology

  The Review of High Pressure Science and Technology 7 172-177, 1998

  The Japan Society of High Pressure Science and Technology

Keywords

• High Pressure
• Molecular Solids
• Computer Simulations
• Planetary Science

Details

• CRID: 1390001204381506048
• NII Article ID: 10002689240
• NII Book ID: AN10452913
• DOI: 10.4131/jshpreview.7.172
• COI: 1:CAS:528:DyaK1cXktFymtL0%3D
• ISSN: 13481940
• ISSN: 0917639X
• ISSN: http://id.crossref.org/issn/0917639X
• NDL BIB ID: 4493872
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I4493872
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed