Multi-scale simulation

Derksen, J. J., Multi-scale simulations of stirred liquid-liquid dispersions . 12th European Conference on Mixing, Bologna, Italy, pp. 447-454 (2006b). 

Ayton, G.S., Blood, P.D., Voth, G.A. Membrane remodeling from N-BAR domain interactions Insights from multi-scale simulation. Biophys. J. 2007, 92, 3595-602. 

In this chapter we have presented a multi-scale method for molecular dynamics simulations of shock compression and characterized its behaviour. This method attempts to constrain the molecular dynamics system to the sequence of thermodynamic states that occur in a shock wave. While we have presented one particular approach, it is certainly not unique and there are likely a variety of related approaches to multi-scale simulations that have a variety of differing practical properties. These methods open the door to simulations of shock propagation on the longest timescales accessible by molecular d5nnamics and the use of accurate but computationally costly material descriptions like density fimctional theory. It is our belief that this method promises to be a valuable tool for elucidation of new science in shocked condensed matter. 

Hernandez, H.F. (2008) Multi-scale simulation of heterophase polymerization - application to the synthesis of structured particles. PhD thesis. University Potsdam, Potsdam, Germany. 

Brownian dynamics approximates a molecule as a stmcture with limited degrees of freedom and with continuum forces. This approach is useful for multi-scale simulations, which are characteristic of the vast majority of microfluidic systems. With this approach we no longer have to simulate each individual atom, but approximate the force due to a large group of atoms. 

Zhao DH, Peng CW, Zhou J Lipase adsorption on different nanomaterials a multi-scale simulation study, Phys Chem Chem Phys 17 840-850, 2015. 

Goddard W HI, Merinov B, van Duin A, Jacob T, Blanco M, Molinero V, et al. Multiparadigm multi-scale simulations for fuel cell catalysts and membranes. Molecular Simulation 2006 32(3-f) 251. 

Kolchin,/. Comput.-AidedMater. Design, 13,161 (2006). Quantum, Classical, and Multi-Scale Simulation of Silica-Water Interaction Molecules, Clusters, and Extended Systems. 

Goddard, III, W., Merinov, B., Duin, A. Van, Jacob, T., Blanco, M., Molinero, V, Jang, S. S., and Jang, Y. H. 2006. Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes. Mol. SimuL. 32(34), 251-268. 

Significant breakthroughs are needed to provide new means to deal with complex systems on a rational basis, to integrate simulations with theory and experiment, and to construct multi-scale simulations of entire systems. 

Pezeshki S, Lin H (2014) Recent developments in QM/MM methods towards open-boundary multi-scale simulations. Mol Simul 41 168-189... 

S. H. Brodersen, U. Gronbjerg, B. Hvolbaek and J. Schiotz, Understanding the catalytic activity of gold nanoparticles through multi-scale simulations, /. Catal, 2011, 284, 34-41. 

A key application of the multi-scale modeling formulation discussed previously is to determine munerically the appropriate macro-scale material parameters for use in a macroscale model, see for example Zohdi and Wriggers [15]. The solution of the macro-scale model can then be performed using mature finite element software in a fraction of the time that it would take to do a full multi-scale simulation. The motivation for adopting this strategy would be to capture as closely as possible the micro-scale material parameters, for use at the macro-scale. 

Derksen JJ, Van den Akker HEA Multi-scale simulations of stirred liquid-liquid dispersions, Chem Eng Res Des 85 697—702, 2007. http //dx.doi.org/10.1205/cherd06161. 

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