Opportunities in theoretical and computational polymeric materials and soft matter.

  title={Opportunities in theoretical and computational polymeric materials and soft matter.},
  author={Andrea J. Liu and Gary S. Grest and M. Cristina Marchetti and Gregory M. Grason and Mark O. Robbins and Glenn H. Fredrickson and Michael Rubinstein and Monica Olvera de la Cruz},
  journal={Soft matter},
  volume={11 12},
Soft materials are abundant in nature and ubiquitous in living systems. Elucidating their multi-faceted properties and underlying mechanisms is not only theoretically challenging and important in its own right, but also serves as the foundation for new materials and applications that will have wide-ranging impact on technology and the national economy. Recent initiatives in computation and data-driven materials discovery, such as the Materials Genome Initiative and the National Science… 
Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics.
The increased energy and power density required in modern electronics poses a challenge for designing new dielectric polymer materials with high energy density while maintaining low loss at high
Supracolloidal fullerene-like cages: design principles and formation mechanisms.
A conceptually new design principle is reported for creating supracolloidal fullerene-like cages through the self-assembly of soft patchy particles interacting via directional nonbonded interactions by mimicking non-planar sp2 hybridized carbon atoms in C60.
Polymer Nanoparticle Assemblies: A Versatile Route to Functional Mesostructures
Fabricating macromolecular mesoscale assemblies containing disparate components with targeted molecular order for each of the components on the nanoscale and targeted assembly of the components in
Elucidating multi-physics interactions in suspensions for the design of polymeric dispersants: a hierarchical machine learning approach
A computational method for understanding and optimizing the properties of complex physical systems is presented using polymeric dispersants as an example. Concentrated suspensions are formulated with
Copolymerization on Selective Substrates: Experimental Test and Computer Simulations.
The influence of a selective substrate on the composition and sequence statistics during the free radical copolymerization of styrene and acrylic acid in bulk and in silica pores of different sizes is explored.
Copolymerization of Partly Incompatible Monomers: An Insight from Computer Simulations
We used dissipative particle dynamics simulations to study the copolymerization process in the presence of spatial heterogeneities caused by incompatibility between polymerizing monomers. We
Shape control and compartmentalization in active colloidal cells
It is demonstrated that the shape of the active colloidal cell can be controlled and compartmentalized by varying the details of the boundary and the character of the spinners and the result is a bubble–crescent configuration, which alternates between two degenerate states over time and exhibits collective migration of the fluid along the boundary.
Cell Model Approaches for Predicting the Swelling and Mechanical Properties of Polyelectrolyte Gels
We present two successive mean-field approximations for describing the mechanical properties and the swelling equilibrium of polyelectrolyte gels in contact with a salt solution. The first mean-field
A CGenFF‐based force field for simulations of peptoids with both cis and trans peptide bonds
CHARMM general force field (CGenFF) parameters developed to accurately represent peptoid conformational behavior are presented, with an emphasis on a correct representation of both the cis and trans isomers of the peptoid backbone.
Machine learning and data science in soft materials engineering.
  • A. Ferguson
  • Computer Science
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2018
This topical review provides an accessible introduction to machine learning tools in the context of soft and biological materials by 'de-jargonizing' data science terminology, presenting a taxonomy of machine learning techniques, and surveying the mathematical underpinnings and software implementations of popular tools.


Micro-/nanostructured mechanical metamaterials.
Various aspects of the micro-/nano-structured materials as mechanical metamaterials, potential tools for their multidimensional fabrication, and selected methods for their structural and performance characterization are described, as well as some prospects for the future developments in this exciting and emerging field.
Fracture in glassy polymers: a molecular modeling perspective.
  • J. Rottler
  • Materials Science
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2009
Simulations of strain hardening and crazing demonstrate the nature of polymer entanglements in the glassy state and the role of local plasticity and provide insight into the origin of fracture toughness of amorphous polymers.
Liquid Crystal Elastomers
PREFACE Liquid crystals are unusual materials. As their name suggests, they inhabit the grey area between liquids and solids. They have long range orientational order, typically of the unique axes of
Modeling the response of dual cross-linked nanoparticle networks to mechanical deformation
We develop a hybrid computational model for the behavior of a network of cross-linked polymer-grafted nanoparticles (PGNs). The individual nanoparticles are composed of a rigid core and a corona of
Morphology of nematic and smectic vesicles
Recent experiments on vesicles formed from block copolymers with liquid-crystalline side chains reveal a rich variety of vesicle morphologies. The additional internal order (“structure”) developed by
Dynamics near Free Surfaces and the Glass Transition in Thin Polymer Films: A View to the Future
The past 20 years have seen a substantial effort to understand dynamics and the glass transition in thin polymer films. In this Perspective, we consider developments in this field and offer a
Folding DNA to create nanoscale shapes and patterns
This work describes a simple method for folding long, single-stranded DNA molecules into arbitrary two-dimensional shapes, which can be programmed to bear complex patterns such as words and images on their surfaces.
A coarse‐grained molecular model of strain‐hardening for polymers in the marginally glassy state
We have developed a simple bead-spring model, intended to mimic the internal dynamics of individual polymer chains in the region of the glass transition temperature. Entanglement constraints on the
Mean-field theory of hard sphere glasses and jamming
Hard spheres are ubiquitous in condensed matter: they have been used as models for liquids, crystals, colloidal systems, granular systems, and powders. Packings of hard spheres are of even wider
Programmed buckling by controlled lateral swelling in a thin elastic sheet.
This work develops a solution to the design problem suggested by such systems, namely, if and how one can generate particular three-dimensional shapes from thin elastic sheets by mere imposition of a two-dimensional pattern of locally isotropic growth.