The physics of open systems for the simulation of complex molecular environments in soft matter

Molecular dynamics (MD) has become one of the most powerful tools of investigation in soft matter. Despite such success, simulations of large molecular environments are mostly run using the approximation of closed systems without the possibility of exchange of matter. Due to the molecular complexity...

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Bibliographic Details
Published in:Soft matter 2019-03, Vol.15 (1), p.2114-2124
Main Authors: Ciccotti, Giovanni, Delle Site, Luigi
Format: Article
Language:English
Subjects:
Adaptive systems
Closed systems
Complexity
Molecular dynamics
Multiscale analysis
Open systems
Simulation
Subsystems
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Summary:Molecular dynamics (MD) has become one of the most powerful tools of investigation in soft matter. Despite such success, simulations of large molecular environments are mostly run using the approximation of closed systems without the possibility of exchange of matter. Due to the molecular complexity of soft matter systems, an optimal simulation strategy would require the application of concurrent multiscale resolution approaches such that each part of a large system can be considered as an open subsystem at a high resolution embedded in a large coarser reservoir of energy and particles. This paper discusses the current capability and the future perspectives of multiscale adaptive resolution MD methods to satisfy the conceptual principles of open systems and to perform simulations of complex molecular environments in soft matter. Multiscale molecular dynamics of open systems represents a powerful tool of investigation in soft matter.
ISSN:1744-683X
1744-6848
DOI:10.1039/c8sm02523a