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Hybrid heterogeneous mesoscopic modeling (3)

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Titel Hybrid heterogeneous mesoscopic modeling (3)
Looptijd 04 / 2012 - 04 / 2013
Status Lopend
Onderzoeknummer OND1342192
Leverancier gegevens NWO

Samenvatting (EN)

During the last fifteen years, our computational research of structure formation and transition in soft materials on the mesoscale has been very successful in unraveling a large number of intricate phenomena in block copolymers (BCP). The basis is the dynamic density functional (DDFT) method, which was implemented in the parallel (up to 90% scalable) MesoDyn software package that was heavily used in a number of consecutive NCF-granted projects (both on IBM and SGI machines of SARA) and continuously extended. The multiple scales that are required to capture most phenomena and the large parameters sweeps required for a comparison to experimental observations dictate the use of state-of-the-art multiprocessor machines. Currently, our modeling efforts focus on the development and validation of new efficient and specific coarse-grained (CG) descriptions. Project (1) deals with (micro)emulsion design for enhanced oil recovery via a new 'method of moments' (MOM). The MOM approach will have high impact in the oil industries and academic engineering communities, but needs to be extended and supplemented by simulation of very large systems (>1-10 million particles) based on theoretical MOM predictions, to demonstrate micro-emulsion formation in situ. The ultimate goal of the second project (2) is the development and validation of a set of methods for thylakoid membrane modeling, including all relevant components (lipids, proteins) and thermodynamic features, in the context of the FES project ?Towards multi-scale modeling of thylakoid membranes?. The emphasis is on the validation of generic methodology for automated enhanced equilibration (S-QN), developed in our group, and automated parameterization. An experimental system studied in detail by the SMC group, liposome fusion that takes place via a microscopically yet unresolved mechanism and is induced by the formation of a coiled-coil complex of short K/E peptides (a model system for SNARE-proteins in biology), is used as a target setup for this computational study in a three steps, to study all three ingredients, i.e. peptide complex formation, in absence and presence of a lipid membrane, and peptide induced liposome fusion, in a sequential fashion.

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Projectleider Dr. G.J.A. Sevink

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