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• W2023017312 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." @default.
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• W2023017312 date "2014-11-17" @default.
• W2023017312 modified "2023-10-14" @default.
• W2023017312 title "Microscopic pressure-cooker model for studying molecules in confinement" @default.
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• W2023017312 doi "https://doi.org/10.1080/00268976.2014.968649" @default.
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