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UID:submissions.pasc-conference.org_PASC24_sess113@linklings.com
SUMMARY:MS5C - Exploring the Structure-Property Relation in Soft Matter wi
 th Computational Tools: Hierarchical Structures and Multiscale Dynamics
DESCRIPTION:Minisymposium\n\nUnderstanding the intricate interplay between
  a material's structure and its macroscopic properties is essential in mat
 erials science, particularly for soft matter systems like polymers, compos
 ites, and colloidal systems. The complexity arises from the relevant lengt
 h and timescales spanning nanometers to meters and picoseconds to years. P
 roperties such as mechanical strength, thermal conductivity, and responsiv
 eness to external stimuli are closely linked to molecular and macromolecul
 ar structures, introducing challenges in predicting overall behavior. Scat
 tering experiments from large-scale neutron or X-ray facilities, coupled w
 ith benchtop techniques like microscopy, rheology, and spectroscopy, offer
  insights into materials' structures. Yet, data analysis and interpretatio
 n of experiments and simulation results often requires computational assis
 tance. In this minisymposium, diverse researchers showcase computational t
 ools, such as molecular dynamics simulations, numerical computations based
  on physical theories, and deep/machine learning techniques for investigat
 ing soft matter. These tools bridge experimental observations and theoreti
 cal predictions, facilitating the exploration of both structure and dynami
 cs in soft matter systems. Serving as a bridge between experimental and th
 eoretical realms, these computational tools contribute to a multidisciplin
 ary effort, enhancing our understanding of fundamental material aspects an
 d opening avenues for innovative applications across diverse industries.\n
 \nAdvancing Soft Matter Structural Analysis: Closing the Discovery Loop wi
 th Neutron Scattering, Molecular Simulations, and Data Interpretation via 
 Deep Learning\n\nWe present our work on unveiling microscopic details of c
 olloidal and soft matter systems through a novel integration of small-angl
 e neutron scattering (SANS), molecular simulations, computations, and mach
 ine learning (ML). First, we demonstrate how ML was employed to invert the
  scattering of charge...\n\n\nWei-Ren Chen (Oak Ridge National Laboratory)
 ; Chi-Huan Tung (National Tsing Hua University); and Jan-Michael Carrillo,
  Yangyang Wang, Changwoo Do, and Bobby Sumpter (Oak Ridge National Laborat
 ory)\n---------------------\nInnovative Approaches in Molecular Simulation
  and Analysis\n\nPanel discussion.\n\n\nJan-Michael Carrillo (Oak Ridge Na
 tional Laboratory), Michael Engel (Friedrich-Alexander-Universität Erlange
 n-Nürnberg), and Jihong Ma (The University of Vermont)\n------------------
 ---\nSimulating Hierarchical Structure Formation in Drying Droplets\n\nCol
 loidal suspensions confined to emulsion droplets are model systems for und
 erstanding crystallization processes and for developing functional materia
 ls. They are also an ideal playground for advanced particle simulations an
 d statistical sampling. This presentation focuses on strategies to model s
 u...\n\n\nMichael Engel (Friedrich-Alexander-Universität Erlangen-Nürnberg
 )\n---------------------\nAtomistic Understanding of the Mechanical Behavi
 ors of Polyamide Ionene Self-Healing Elastomers\n\nIntrinsic self-healing 
 (SH) polymers can repeatedly heal themselves from mechanical damage by reo
 rganizing their polymer matrices without adding healing reagents. Therefor
 e, they have drawn significant attention to developing sustainable SH soft
  materials. Recent studies have shown that ion-containi...\n\n\nEdward Buc
 kser (The University of Vermont), Jason Bara (University of Alabama), and 
 Jihong Ma (The University of Vermont)\n\nDomain: Chemistry and Materials, 
 Physics, Computational Methods and Applied Mathematics\n\nSession Chairs: 
 Jan Michael Carrillo (Oak Ridge National Laboratory) and Jihong Ma (The Un
 iversity of Vermont)
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