相关论文: Hierarchical modeling of polystyrene melts: From s…
Star block copolymers (s-BCPs) have potential applications as novel surfactants or amphiphiles for emulsification, compatbilization, chemical transformations and separations. s-BCPs are star-shaped macromolecules comprised of linear chains…
We describe a complete methodology to bridge the scales between nanoscale Molecular Dynamics and (micrometer) mesoscale Monte Carlo simulations in lipid membranes and vesicles undergoing phase separation, in which curving molecular species…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
In this mini-review we summarize the progress of modeling, simulation and analysis of shock responses of heterogeneous materials in our group in recent years. The basic methodology is as below. We first decompose the problem into different…
We propose masked particle modeling (MPM) as a self-supervised method for learning generic, transferable, and reusable representations on unordered sets of inputs for use in high energy physics (HEP) scientific data. This work provides a…
Toughness $\mathcal{T}$ of a brittle polymeric solid can be enhanced by blending another compatible and ductile polymer. While this common wisdom is generally valid, a generic picture is lacking that connects the atomistic details to the…
Given the wide range of length scales, the analysis of polymer systems often requires coarse-graining, for which various levels of description may be possible depending on the phenomenon under consideration. Here, we provide a super-coarse…
We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties a suitably coarse grained bead…
Particle-based shape modeling (PSM) is a popular approach to automatically quantify shape variability in populations of anatomies. The PSM family of methods employs optimization to automatically populate a dense set of corresponding…
This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…
A mean field rate theory description of the homo- and co-polymerization of $f$-functional molecules is developed, which contains the formation of short cyclic structures inside the network. The predictions of this model are compared with…
Markov state models (MSMs) have become a popular approach for investigating the conformational dynamics of proteins and other biomolecules. MSMs are typically built from numerous molecular dynamics simulations by dividing the sampled…
In the fiber melt spinning of semi-crystalline polymers, the degree of crystallization can be non-homogeneous over the cross-section of the fiber, affecting the properties of the end product. For simulation-based process design, the…
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo.…
Harmonic decomposition of surfaces, such as spherical and spheroidal harmonics, is used to analyze morphology, reconstruct, and generate surface inclusions of particulate microstructures. However, obtaining high-quality meshes of…
Mixture quality plays a crucial role in the physical properties of multi-component immiscible polymer mixtures including nanocomposites and polymer blends. Such complex mixtures are often characterized by hierarchical internal structures,…
A generalization of matrix product states (MPS) is introduced which is suitable for describing interacting quantum systems in two and three dimensions. These scale-renormalized matrix-product states (SR-MPS) are based on a course-graining…
We discuss the reliability of integral-equation methods based on several commonly used closure relations in determining the phase diagram of coarse-grained models of soft-matter systems characterized by mutually interacting soft and…
Coarse-graining offers a means to extend the achievable time and length scales of molecular dynamics simulations beyond what is practically possible in the atomistic regime. Sampling molecular configurations of interest can be done…
Mono- and poly-disperse melts of oligomers (average length 10 monomers) of trans-1,4-polyisoprene are simulated in full atomistic detail. The force-field is developed by means of a mixture of ab initio quantum-chemistry and an automatic…