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We discuss in detail a recently proposed hybrid particle-continuum scheme for complex fluids and evaluate it at the example of a confined homopolymer solution in slit geometry. The hybrid scheme treats polymer chains near the impenetrable…
We consider a composite medium, which consists of a homogeneous matrix containing a statistically homogeneous set of multimodal spherical inclusions. This model is used to represent the morphology of heterogeneous solid propellants (HSP)…
The rational design of novel polymers with tailored material properties has been a long-standing challenge in the field due to the large number of possible polymer design variables. To accelerate this design process, there is a critical…
A model for a monolayer of two types of particles spontaneously forming ordered patterns is studied by a mesoscopic theory and by MC simulations. We assume hard-cores of the same size for both components, short-range attraction long-range…
In this paper we review some recent results, obtained jointly with Stu Whittington, for a mathematical model describing a copolymer in an emulsion. The copolymer consists of hydrophobic and hydrophilic monomers, concatenated randomly with…
Multi-material 3D printing, particularly through polymer jetting, enables the fabrication of digital materials by mixing distinct photopolymers at the micron scale within a single build to create a composite with tunable mechanical…
We introduce allostery-mimetic building blocks model for self-assembly of 3D structures. We represent the building blocks as patchy particles, where each binding site (patch) can be irreversibly activated or deactivated by binding of the…
Self-assembly of proteins is a biological phenomenon which gives rise to spontaneous formation of amyloid fibrils or polymers. The starting point of this phase, called nucleation exhibits an important variability among replicated…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly…
We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The…
We carry out numerical simulations of vesicle formation based on the density functional theory for block copolymer solutions. It is shown by solving the time evolution equations for concentrations that a polymer vesicle is spontaneously…
We develop Monte Carlo simulations for uniformly charged polymers and machine learning algorithm to interpret the intra-polymer structure factor of the charged polymer system, which can be obtained from small-angle scattering experiments.…
The demand for innovative synthetic polymers with improved properties is high, but their structural complexity and vast design space hinder rapid discovery. Machine learning-guided molecular design is a promising approach to accelerate…
The Leibler theory [L. Leibler, Macromolecules, v.13, 1602 (1980)] for microphase separation in AB block copolymer melts is generalized for systems with arbitrary topology of molecules. A diagrammatic technique for calculation of the…
We investigate the behaviour of randomly cross-linked (co)polymer blends using a combination of replica theory and large-scale molecular dynamics simulations. In particular, we derive the analogue of the random phase approximation for…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally extremely demanding because of the large number of atoms in the…
The discovery of polymers with targeted properties is challenged by the vast chemical design space and the limited availability of consistent, high-quality data across multiple properties. In this work, an integrated polymer informatics…
The phase behavior of symmetric diblock copolymers under three-dimensional (3D) soft confinement is investigated using the self-consistent field theory. The soft confinement is realized in binary blends composed AB diblock copolymers and C…