Microscopic pressure-cooker model for studying molecules in confinement

Ruben Santamaria, Ludwik Adamowicz, Hortensia Rosas-Acevedo

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

A model for a system of a finite number of molecules in confinement is presented and expressions for determining the temperature, pressure, and volume of the system are derived. The present model is a generalisation of the Zwanzig-Langevin model because it includes pressure effects in the system. It also has general validity, preserves the ergodic hypothesis, and provides a formal framework for previous studies of hydrogen clusters in confinement. The application of the model is illustrated by an investigation of a set of prebiotic compounds exposed to varying pressure and temperature. The simulations performed within the model involve the use of a combination of molecular dynamics and density functional theory methods implemented on a computer system with a mixed CPU-GPU architecture.

Original languageEnglish (US)
Pages (from-to)671-682
Number of pages12
JournalMolecular Physics
Volume113
Issue number7
DOIs
StatePublished - Apr 3 2015

Keywords

  • confined molecules
  • electronic structure
  • molecular dynamics
  • pressure and temperature effects
  • thermodynamic states

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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