相关论文: Dissipative Particle Dynamics for Directed Self-As…
We study a regularized interacting particle method for computing aggregation patterns and near singular solutions of a Keller-Segal (KS) chemotaxis system in two and three space dimensions, then further develop DeepParticle (DP) method to…
We present a promising coarse-graining strategy for linking micro- and mesoscales of soft matter systems. The approach is based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics (MD)…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…
This work presents a microscale approach for simulating the dielectrophoresis (DEP) assembly of polarizable particles under an external electric field. The model is shown to capture interesting dynamical and topological features, such as…
Spontaneous self-assembly in molecular systems is a fundamental route to both biological and engineered soft matter. Simple micellisation, emulsion formation, and polymer mixing principles are well understood. However, the principles behind…
Block copolymers often create droplets when placed on a substrate. Such nanostructured droplets can be arranged into regular microstructured arrays, thereby forming hierarchically organized materials that can be used in microelectronics,…
We perform numerical simulations of isolated, partially active polymers, driven out-of-equilibrium by a fraction of their monomers. We show that, if the active beads are all gathered in a contiguous block, the position of the section along…
To accelerate materials discovery using self-driving labs (SDLs), we present a machine learning pipeline that predicts the electrical conductivity of doped conjugated polymers using rapid, non-destructive optical spectroscopy. Our approach…
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for…
In this paper, we model the evolution and self-assembly of randomly oriented carbon nanotubes (CNTs), grown on a metallic substrate in the form of a thin film for field emission under diode configuration. Despite high output, the current in…
We analyzed extensively the dynamics of polymer chains in solutions simulated with dissipative particle dynamics (DPD), with a special focus on the potential influence of a low Schmidt number of a typical DPD fluid on the simulated polymer…
The rapid validation of newly predicted materials through autonomous synthesis requires real-time adaptive control methods that exploit physics knowledge, a capability that is lacking in most systems. Here, we demonstrate an approach to…
Self-assembly is traditionally described as the process through which an initially disordered system relaxes towards an equilibrium ordered phase only driven by local interactions between its building blocks. However, This definition is too…
We provide a two dimensional deformation model to describe how soft squishy circular particles respond to external forces and collisions. This model involves formulating mathematical equations and algorithms for the shape of a deformed…
We present a theoretical model for predicting the phase behavior of polymer solutions in which phase separation competes with oligomerization. Specifically, we consider scenarios in which the assembly of polymer chains into stoichiometric…
In this work we consider the inverse problem of finding guiding pattern shapes that result in desired self-assembly morphologies of block copolymer melts. Specifically, we model polymer self-assembly using Self-Consistent Field Theory and…
Thin polymer films are widely used as functional and protective coatings. However, determining the composition and processing conditions that produce a desired function is a tedious process due to the large number of factors that must be…
Recent experiments have shown that various structures may be formed during the evaporative dewetting of thin films of colloidal suspensions. Nano-particle deposits of strongly branched `flower-like', labyrinthine and network structures are…
Biomolecular condensates are liquid- or gel-like droplets of proteins and nucleic acids formed at least in part through liquid-liquid phase separation. Condensates enable diverse functions of cells and the pathogens that infect them,…