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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 applied electric fields. Recently, an…
We study the adsorption of homogeneous or heterogeneous polymers onto heterogeneous planar surfaces with exponentially decaying site-site correlations, using a variational reference system approach. As a main result, we derive simple…
We have developed a simulation model to describe particle adsorption to and desorption from liquid interfaces. Using this model we formulate a closed interfacial equation of state for repulsive elastic spheres. The effect of a long-range…
Polymers exhibiting the stress-free two-way shape-memory effect (SME) represent an appealing solution to achieve self-standing reversible actuation that is a fundamental feature required by numerous applications. The present paper proposes…
When a colloid is mixed with a depletant such as a non-adsorbing polymer, one observes attractive effective interactions between the colloidal particles. If these particles are anisotropic, analysis of these effective interactions is…
Polymer reference interaction site model (PRISM) theory, a descendent of Ornstein-Zernike liquid state theory, is a powerful tool to predict the structure and thermodynamics of equilibrium polymer systems, but its accuracy and applicability…
Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based…
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
In this paper we consider a two-dimensional model of a copolymer consisting of a random concatenation of hydrophilic and hydrophobic monomers, immersed in a micro-emulsion of random droplets of oil and water. The copolymer interacts with…
Recently, nanofluidics experiments have been used to characterize the behavior of single DNA molecules confined to narrow slits etched with arrays of nanopits. Analysis of the experimental data relies on analytical estimates of the…
Adsorption of dimers is modelled using random sequential adsorption algorithm. The interaction between molecules is given by screened electrostatic potential. The paper focuses on the properties of adsorbed monolayers as well as the…
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
We introduce and implement a Monte Carlo scheme to study the equilibrium statistics of polymers in the globular phase. It is based on a model of "interacting elastic lattice polymers" and allows a sufficiently good sampling of long and…
Can we inject the pocket-ligand interaction knowledge into the pre-trained model and jointly learn their chemical space? Pretraining molecules and proteins has attracted considerable attention in recent years, while most of these approaches…
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…
Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…
Lubricated friction is a multiscale problem where molecular processes dictate the macroscopic response of the system. Traditional lubrication models rely on semi-empirical constitutive relations, which become unreliable under extreme…
This paper studies a polymer chain in the vicinity of a linear interface separating two immiscible solvents. The polymer consists of random monomer types, while the interface carries random charges. Both the monomer types and the charges…
Lattice model of directed self avoiding walk is used to investigate adsorption properties of a semiflexible sequential copolymer chain on an impenetrable curved surface on a hexagonal lattice in two dimensions. Walks of the copolymer chains…
We have developed a dynamic self-consistent field theory, without any adjustable parameters, for unentangled polymer blends under shear. Our model accounts for the interaction between polymers, and enables one to compute the evolution of…