Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 116, Issue 29, Pages 8355-8362Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp210407e
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Funding
- United States Naval Academy under a NARC
- National Science Foundation [DMS-098413]
- National Science Foundation (Collaborative Research in Chemistry program), National Institute of Health (NIBIB), Department Of Energy (Office of Basic Science), METAcyt
- Indiana University College of Arts and Sciences through the Center for Cell and Virus Theory
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0832651] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Mathematical Sciences [0908413, 1211667] Funding Source: National Science Foundation
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We consider the self assembly of composite structures from a group of nanocomponents, each consisting of particles within an N-atom system. Self assembly pathways and rates for nanocomposites are derived via a multiscale analysis of the classical Liouville equation. From a reduced statistical framework, rigorous stochastic equations for population levels of beginning, intermediate, and final aggregates are also derived. It is shown that the definition of an assembly type is a self consistency criterion that must strike a balance between precision and the need for population levels to be slowly varying relative to the time scale of atomic motion. The deductive multiscale approach is complemented by a qualitative notion of multicomponent association and the ensemble of exact atomic level configurations consistent with them. In processes such as viral self assembly from proteins and RNA or DNA, there are many possible intermediates, so that it is usually difficult to predict the most efficient assembly pathway. However, in the current study, rates of assembly of each possible intermediate can be predicted. This avoids the need, as in a phenomenological approach, for recalibration with each new application. The method accounts for the feedback across scales in space and time that is fundamental to nanosystem self assembly The theory has applications to bionanostructures, geomaterials, engineered composites, and nanocapsule therapeutic delivery systems.
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