Structure and dynamics of liquid formamide at high pressure and high temperature: Comparison of X-ray diffraction and molecular dynamics results

T. Radnái, T. Megyes, I. Bakó, T. Kosztolányi, G. Pálinkás, H. Ohtaki

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

New molecular dynamics simulations with optimised potentials for liquid simulation are presented for liquid formamide at high pressures and high temperatures. The structural results are compared to those found by X-ray diffraction measurements, and the H-bonding structure is analysed in detail. While it is ambiguous from purely experimental data, the simulation results support the idea that pressure increase can enhance ring dimer formation at the expense of linear chain structure, but increasing temperature results in an opposite effect. Dynamical results (reorientational correlation times and lifetimes of hydrogen bonds) are in agreement with these findings.

Original languageEnglish
Pages (from-to)123-132
Number of pages10
JournalJournal of Molecular Liquids
Volume110
Issue number1-3
DOIs
Publication statusPublished - Mar 15 2004

Fingerprint

Molecular dynamics
molecular dynamics
X ray diffraction
Liquids
liquids
diffraction
Dimers
Hydrogen bonds
x rays
simulation
Temperature
temperature
Computer simulation
dimers
hydrogen bonds
life (durability)
rings
formamide

Keywords

  • High pressure
  • High temperature
  • Hydrogen bond
  • Liquid formamide
  • Liquid structure
  • X-ray diffraction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "New molecular dynamics simulations with optimised potentials for liquid simulation are presented for liquid formamide at high pressures and high temperatures. The structural results are compared to those found by X-ray diffraction measurements, and the H-bonding structure is analysed in detail. While it is ambiguous from purely experimental data, the simulation results support the idea that pressure increase can enhance ring dimer formation at the expense of linear chain structure, but increasing temperature results in an opposite effect. Dynamical results (reorientational correlation times and lifetimes of hydrogen bonds) are in agreement with these findings.",
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T1 - Structure and dynamics of liquid formamide at high pressure and high temperature

T2 - Comparison of X-ray diffraction and molecular dynamics results

AU - Radnái, T.

AU - Megyes, T.

AU - Bakó, I.

AU - Kosztolányi, T.

AU - Pálinkás, G.

AU - Ohtaki, H.

PY - 2004/3/15

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N2 - New molecular dynamics simulations with optimised potentials for liquid simulation are presented for liquid formamide at high pressures and high temperatures. The structural results are compared to those found by X-ray diffraction measurements, and the H-bonding structure is analysed in detail. While it is ambiguous from purely experimental data, the simulation results support the idea that pressure increase can enhance ring dimer formation at the expense of linear chain structure, but increasing temperature results in an opposite effect. Dynamical results (reorientational correlation times and lifetimes of hydrogen bonds) are in agreement with these findings.

AB - New molecular dynamics simulations with optimised potentials for liquid simulation are presented for liquid formamide at high pressures and high temperatures. The structural results are compared to those found by X-ray diffraction measurements, and the H-bonding structure is analysed in detail. While it is ambiguous from purely experimental data, the simulation results support the idea that pressure increase can enhance ring dimer formation at the expense of linear chain structure, but increasing temperature results in an opposite effect. Dynamical results (reorientational correlation times and lifetimes of hydrogen bonds) are in agreement with these findings.

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KW - High temperature

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