2018 MRS Fall Meeting Home

Symposium BM03—Multiscale Modeling of Soft Materials and Interfaces

This symposium is focused on the theoretical and computational modeling of synthetic and natural soft-materials. The nature of nanoscopic units (e.g. biomolecules, polymers etc.) and their macroscopic structures (e.g. micelles, fibers, bilayers, vesicles, helices, emulsions, foams etc.) often determine the properties and applications of soft-materials. Even with the recent advances in the experimental techniques, it is very challenging to predict the final macroscopic structures, properties, stimuli-sensitivity, and emerging collective phenomena, a priori, from knowledge of the atomic constituents of nanoscopic units and processing parameters (solvent, temperature, gas environments etc.). This limits our ability to further develop and improve new soft materials with predefined structure, properties, and function. To overcome this limitation, to test and validate the design, and to predict the characteristics of novel soft materials with precision, development in advanced multiscale modeling methods and theory combined with the state-of-art high performance computing has been employed. This symposium is inspired by the Materials Genome Initiative and will address the design and characterization of structural and dynamical properties of soft materials using theoretical and computational modeling.

Topics will include:

  • Modeling of soft-, biological-, bio-inspired and biomimetic materials across spatial and temporal scales
  • Processes and properties at surfaces and the interfaces
  • Prediction, design and explanation of stimuli-responsive and adaptive material properties
  • Modeling active biological and synthetic materials and their collective phenomena
  • Simulations of self- and directed-assembly of biopolymers, biomolecules, polymers, organic molecules, and nano, magnetic and colloids materials
  • Fluids and the role of solvents
  • Use of big data, machine learning, and optimization algorithms in modeling soft-matter
  • Using modeling for processing and industrial applications of soft-materials
  • Simulation methods and model development (mesoscale, coarse-grain, atomistic, quantum) for soft-materials

Invited Speakers:

  • Alexander Alexeev (Georgia Institute of Technology, USA)
  • Pietro Asinari (Italian National Metrology Institute, Italy)
  • Anna Christina Balazs (University of Pittsburgh, USA)
  • Amanda Barnard (The Australian National University, Australia)
  • Paola Carbone (University of Manchester, United Kingdom)
  • Peter Coveney (University College London, United Kingdom)
  • Monica Olvera de la Cruz (Northwestern University, USA)
  • Marjolein Dijkstra (Utrecht University, Netherlands)
  • Burkhard Dunweg (Max Planck Institute for Polymer Research, Germany)
  • Kristen Fichthorn (The Pennsylvania State University, USA)
  • Sanat Kumar (Columbia University, USA)
  • Jane E. G. Lipson (Dartmouth College, USA)
  • Alexey V. Onufriev (Virginia Tech, USA)
  • Juan de Pablo (University of Chicago, USA)
  • Roland Winkler (Forschungszentrum Ju¨lich, Germany)
  • Arun Yethiraj (University of Wisconsin-Madison, USA)
  • Yaroslava Yingling (North Carolina State University, USA)

Symposium Organizers

Sanket A. Deshmukh
Virginia Tech
Department of Chemical Engineering
540-231-8785, sanketad@vt.edu

Meenakshi Dutt
Rutgers University
Department of Chemical and Biochemical Engineering

Igor V. Pivkin
University of Lugano
Institute of Computational Science
0041586664980, igor.pivkin@usi.ch

Durba Sengupta
National Chemical Laboratory
Physical Chemistry Division
00912025902408, d.sengupta@ncl.res.in

Keywords for Abstract Submission

Active Biological, and Synthetic Materials, Big Data, Machine Learning, and Optimization, Interfaces, Methods and Model Development, Multi-Scale Modeling, Soft-, Biological-, and Bio-inspired Materials, Stimuli-responsive and Adaptive materials