The classical procedure devised by Irving and Kirkwood in 1950 and completed slightly later by Noll produces counterparts of the basic balance laws of standard continuum mechanics starting from an ordinary Hamiltonian description of the dynamics of a system of material points. Post-1980 molecular dynamics simulations of the time evolution of such systems use extended Hamiltonians such as those introduced by Andersen, Nosé, and Parrinello and Rahman. The additional terms present in these extensions affect the statistical properties of the system so as to capture certain target phenomenologies that would otherwise be beyond reach. We here propose a physically consistent application of the Irving-Kirkwood-Noll procedure to the extended Hamiltonian systems of material points. Our procedure produces balance equations at the continuum level featuring non-standard terms because the presence of auxiliary degrees of freedom gives rise to additional fluxes and sources that influence the thermodynamic and transport properties of the continuum model. Being aware of the additional contributions may prove crucial when designing multiscale computational schemes in which information is exchanged between the atomistic and continuum levels.

Giusteri, G. G., Podio Guidugli, P., Fried, E., Continuum balances from extended Hamiltonian dynamics, <<THE JOURNAL OF CHEMICAL PHYSICS>>, 2017; 146 (22): N/A-N/A. [doi:10.1063/1.4984823] [http://hdl.handle.net/10807/103542]

Continuum balances from extended Hamiltonian dynamics

Giusteri, Giulio Giuseppe
Primo
;
Podio Guidugli, Paolo
Secondo
;
2017

Abstract

The classical procedure devised by Irving and Kirkwood in 1950 and completed slightly later by Noll produces counterparts of the basic balance laws of standard continuum mechanics starting from an ordinary Hamiltonian description of the dynamics of a system of material points. Post-1980 molecular dynamics simulations of the time evolution of such systems use extended Hamiltonians such as those introduced by Andersen, Nosé, and Parrinello and Rahman. The additional terms present in these extensions affect the statistical properties of the system so as to capture certain target phenomenologies that would otherwise be beyond reach. We here propose a physically consistent application of the Irving-Kirkwood-Noll procedure to the extended Hamiltonian systems of material points. Our procedure produces balance equations at the continuum level featuring non-standard terms because the presence of auxiliary degrees of freedom gives rise to additional fluxes and sources that influence the thermodynamic and transport properties of the continuum model. Being aware of the additional contributions may prove crucial when designing multiscale computational schemes in which information is exchanged between the atomistic and continuum levels.
2017
Inglese
Giusteri, G. G., Podio Guidugli, P., Fried, E., Continuum balances from extended Hamiltonian dynamics, <<THE JOURNAL OF CHEMICAL PHYSICS>>, 2017; 146 (22): N/A-N/A. [doi:10.1063/1.4984823] [http://hdl.handle.net/10807/103542]
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10807/103542
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 2
  • ???jsp.display-item.citation.isi??? 1
social impact