Simple Molecular Systems at Very High Pressures: Computer simulation studies

Guido L. Chiarotti; F. Ancilotto; M. Bernasconi; C. Cavazzoni; S. Seandolo; S. Serra; E. Tosatti; Guido L. Chiarotti; C. Cavazzoni; P. Focher; S. Seandolo; S. Serra; E. Tosatti; F. Ancilotto; M. Bernasconi; S. Bernard; J. Kohanoff; S. Seandolo; E. Tosatti; M. Parrinello

doi:10.4131/jshpreview.7.172

Simple Molecular Systems at Very High Pressures: Computer simulation studies

Guido L. Chiarotti, F. Ancilotto, M. Bernasconi, C. Cavazzoni, S. Seandolo, S. Serra, E. Tosatti, Guido L. Chiarotti, C. Cavazzoni, P. Focher, S. Seandolo, S. Serra, E. Tosatti, F. Ancilotto, M. Bernasconi, S. Bernard, J. Kohanoff, S. Seandolo, E. Tosatti, M. Parrinello

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

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.

Original language	English
Pages (from-to)	172-177
Number of pages	6
Journal	Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu
Volume	7
DOIs	https://doi.org/10.4131/jshpreview.7.172
Publication status	Published - 01 Jan 1998
Externally published	Yes

Keywords

Computer Simulations
High Pressure
Molecular Solids
Planetary Science

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

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10.4131/jshpreview.7.172

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Chiarotti, G. L., Ancilotto, F., Bernasconi, M., Cavazzoni, C., Seandolo, S., Serra, S., Tosatti, E., Chiarotti, G. L., Cavazzoni, C., Focher, P., Seandolo, S., Serra, S., Tosatti, E., Ancilotto, F., Bernasconi, M., Bernard, S., Kohanoff, J., Seandolo, S., Tosatti, E., & Parrinello, M. (1998). Simple Molecular Systems at Very High Pressures: Computer simulation studies. Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu, 7, 172-177. https://doi.org/10.4131/jshpreview.7.172

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title = "Simple Molecular Systems at Very High Pressures: Computer simulation studies",

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.",

keywords = "Computer Simulations, High Pressure, Molecular Solids, Planetary Science",

author = "Chiarotti, {Guido L.} and F. Ancilotto and M. Bernasconi and C. Cavazzoni and S. Seandolo and S. Serra and E. Tosatti and Chiarotti, {Guido L.} and C. Cavazzoni and P. Focher and S. Seandolo and S. Serra and E. Tosatti and F. Ancilotto and M. Bernasconi and S. Bernard and J. Kohanoff and S. Seandolo and E. Tosatti and M. Parrinello",

year = "1998",

month = jan,

day = "1",

doi = "10.4131/jshpreview.7.172",

language = "English",

volume = "7",

pages = "172--177",

journal = "Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu",

issn = "0917-639X",

publisher = "Japan Society of High Pressure Science and Technology",

}

Chiarotti, GL, Ancilotto, F, Bernasconi, M, Cavazzoni, C, Seandolo, S, Serra, S, Tosatti, E, Chiarotti, GL, Cavazzoni, C, Focher, P, Seandolo, S, Serra, S, Tosatti, E, Ancilotto, F, Bernasconi, M, Bernard, S, Kohanoff, J, Seandolo, S, Tosatti, E & Parrinello, M 1998, 'Simple Molecular Systems at Very High Pressures: Computer simulation studies', Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu, vol. 7, pp. 172-177. https://doi.org/10.4131/jshpreview.7.172

TY - JOUR

T1 - Simple Molecular Systems at Very High Pressures

T2 - Computer simulation studies

AU - Chiarotti, Guido L.

AU - Ancilotto, F.

AU - Bernasconi, M.

AU - Cavazzoni, C.

AU - Seandolo, S.

AU - Serra, S.

AU - Tosatti, E.

AU - Chiarotti, Guido L.

AU - Cavazzoni, C.

AU - Focher, P.

AU - Seandolo, S.

AU - Serra, S.

AU - Tosatti, E.

AU - Ancilotto, F.

AU - Bernasconi, M.

AU - Bernard, S.

AU - Kohanoff, J.

AU - Seandolo, S.

AU - Tosatti, E.

AU - Parrinello, M.

PY - 1998/1/1

Y1 - 1998/1/1

N2 - 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.

AB - 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.

KW - Computer Simulations

KW - High Pressure

KW - Molecular Solids

KW - Planetary Science

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U2 - 10.4131/jshpreview.7.172

DO - 10.4131/jshpreview.7.172

M3 - Article

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SN - 0917-639X

VL - 7

SP - 172

EP - 177

JO - Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu

JF - Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu

ER -

Simple Molecular Systems at Very High Pressures: Computer simulation studies

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