Related papers: Active Learning for Predicting Polymer/Plasticizer…
Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By training these potentials on data generated from ab initio…
Particle learning (PL) provides state filtering, sequential parameter learning and smoothing in a general class of state space models. Our approach extends existing particle methods by incorporating the estimation of static parameters via a…
Real-life control tasks involve matters of various substances---rigid or soft bodies, liquid, gas---each with distinct physical behaviors. This poses challenges to traditional rigid-body physics engines. Particle-based simulators have been…
We study active agents embedded in bulk or in confinement explicitly considering hydrodynamics and simulating the swimmers via an implementation inspired by the squirmer model. We develop a Dissipative Particle Dynamics scheme for the…
Polymer packaging plays a crucial role in food preservation but poses major challenges in recycling and environmental persistence. To address the need for sustainable, high-performance alternatives, we employed a polymer informatics…
Active- and transfer-learning are applied to polymer flows for the multiscale discovery of effective constitutive approximations required in viscoelastic flow simulation. The result is macroscopic rheology directly connected to a…
Powder metallurgy hot isostatic pressing (PM-HIP) is an advanced manufacturing process that produces near net shape parts with high material utilization and uniform microstructures. Despite being used frequently to produce small-scale…
The habitat of microorganisms is typically complex and viscoelastic. A natural question arises: Do polymers in a suspension of active swimmers enhance chaotic motion or promote orientational order? We address this issue by performing…
The characterization of the interactions between two fully flexible self-avoiding polymers is one of the classic and most important problems in polymer physics. In this paper we measure these interactions in the presence of active…
There is a growing interest in producing materials with mechanical behaviours similar to those of internal organs. An artificial tissue may be expected to experience several types of compressive and shear deformation in the course of normal…
Many cytoskeletal biopolymers are "active," consuming energy in large quantities. In this Letter, we identify a fundamental difference between active polymers and passive, equilibrium polymers: for equal mean lengths, active polymers can…
We present a theoretical approach to scale the artificially fast dynamics of simulated coarse-grained polymer liquids down to its realistic value. As coarse-graining affects entropy and dissipation, two factors enter the rescaling:…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
Self-propelled microparticles create flow fields that determine how they interact with surfaces, external flows, and each other. These flow fields fall into distinct classes--pushers, pullers, and neutral swimmers--each exhibiting…
The conformational and rheological properties of active polar linear polymers (APLPs) under linear shear flow are studied analytically. We describe a discrete APLP as an inextensible flexible Gaussian bead-spring chain supplemented by…
We investigate the reliability of simulations of polyelectrolyte systems in aqueous environments, simulations that are performed using an efficient multi scale coarse grained polarizable pseudo-particle particle approach, denoted as pppl,…
Despite recent progress in artificial intelligence and machine learning, many state-of-the-art methods suffer from a lack of explainability and transparency. The ability to interpret the predictions made by machine learning models and…
We report molecular dynamics simulations of a system of repulsive, polymer-tethered colloidal particles. We use an explicit polymer model to explore how the length and the behavior of the polymer (ideal or self-avoiding) affect the ability…
Nonlinear dynamics is ubiquitous in nature and commonly seen in various science and engineering disciplines. Distilling analytical expressions that govern nonlinear dynamics from limited data remains vital but challenging. To tackle this…
We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density…