Prof. Claudio Zannoni: Some Hard Challenges from the Computer Simulations of Soft Materials

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Povzetek:

    Some Hard Challenges from the Computer Simulations of Soft Materials 

    Prof. Claudio Zannoni, Dipartimento di Chimica Fisica e Inorganica, Università di Bologna

Soft matter comprises a variety of condensed matter systems including liquid crystals, colloids, elastomers, and a number of biological systems, whose structure can be easily modified thermally or by external fields. Understanding properties of soft systems and designing new ones with specific functional features increasingly relies on establishing a reliable link between molecular and macroscopic properties via computer simulations. This is a challenging task that implies not only calculating single molecule properties and thermodynamic observables, but rather determining physical properties of the materials at various temperatures and conditions (e.g. pH for biological systems), which inevitably requires extremely demanding "virtual experiments".

In the talk we discuss some examples of the prediction of transition temperatures and properties (e.g. dielectric constants, NMR observables etc.) for a few nematic liquid crystals and the organization of some discotics in columnar phases of importance in organic electronics, using atomistic simulations. In a different area, we shall also consider examples of the description of conformational changes for proteins in solution using chirality descriptors to analyze molecular dynamics simulations. At coarse grained level we shall instead examine the feasibility of simulating working devices, like biaxial nematic displays, using molecular resolution models rather than continuum approaches.