Symposium A: Modeling and Theory-Driven Design of Soft Materials

Soft Materials
Boston, USA
Soft materials encompass a wide range of materials–such as polymers, colloids, foams, gels, organic and hybrid organic-inorganic (including bio- and nano-) composites and biological materials–whose room-temperature physical properties can be exploited in a range of important applications, whose predominant physical behavior occurs around the room temperature. The macroscopic properties of these materials arise from the complex interplay between processes occurring over multiple scales, and are often determined by the self-assembly of the nanoscopic units, such as biomolecules (lipids, proteins and nucleic acids), polymers and colloids, into mesoscopic supramolecular aggregates, such as micelles, bilayers, vesicles, helices, emulsions and foams. Functional integration of synthetic and naturally occurring molecular building blocks has produced a generation of hybrid soft materials with responsive and highly tunable physical properties. However, the final structure of soft materials is difficult to predict from atomic constituents, as it depends strongly on the processing parameters. Simulation and theory play a critical role on this front, and can be harnessed to test and validate the design, and predict the characteristics, of novel soft materials. This symposium will address the theoretical and computational modeling of soft materials with focus on design, structure, characterization and predictive power in connection with the experimental observations.

Topics will include:

Integrated computational and experimental approaches to designing:
Advanced polymeric and composite materials
Biopolymers (peptides and proteins), lipids and nucleic acids
Bioinspired and biomimetic soft and composite materials
Colloidal materials

Modeling and theory-driven design of polymer processing:
Polymer rheology (filled and unfilled)
Thin-film deposition and drying
Powder handling and processing (such as mixing and granulation)
Block copolymer nanolithography, directed- and self-assembly

Design of advanced materials using molecular and mesoscale modeling techniques
Biomolecules (such as proteins, lipids, nucleic acids and collagen)
Polymers (including entangled polymer melts, block copolymers and blends)
Colloids, membranes and vesicles
Polymer-based nanocomposites

Computational, theoretical and experimental studies of interfacial processes and surface chemistry of materials
Interfacial chemical reactions, emulsion polymerization and similar processes
Polymer and surfactant adsorption on functionalized surfaces
Mass transport phenomena in soft-matter and biological systems (including drug and actives delivery)

Multiscale computational techniques for resolving structure and dynamics of soft materials
Deterministic particle-based approaches such as molecular dynamics or dissipative particle dynamics
Stochastic particle-based approaches such as Monte Carlo
Field theoretical approaches
Computational fluid dynamical approaches
Multiscale modeling

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