Related papers: Active Learning for Predicting Polymer/Plasticizer…
In this work we used dissipative particle dynamics simulations to study the copolymerization process in the presence of spatial heterogeneities caused by incompatibility between polymerizing monomers. The polymer sequence details as well as…
The conformational properties of flexible and semiflexible polymers exposed to active noise are studied theoretically. The noise may originate from the interaction of the polymer with surround- ing active (Brownian) particles or from the…
This paper systematically reviews the research progress and application prospects of machine learning technologies in the field of polymer materials. Currently, machine learning methods are developing rapidly in polymer material research;…
The paper presents an innovative methodology based on the use of a new predictive algorithm created by the researchers capable of obtaining the elastic modulus of a plastic material manufactured with MEX and its mechanical behaviour in the…
We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium statistical mechanics and thermodynamics, it is possible to…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
Particle filtering is a popular method for inferring latent states in stochastic dynamical systems, whose theoretical properties have been well studied in machine learning and statistics communities. In many control problems, e.g.,…
Pomsets are a promising formalism for concurrent programs based on partially ordered sets. Among this class, series-parallel pomsets admit a convenient linear representation and can be recognized by simple algebraic structures known as…
The nonequilibrium structural and dynamical properties of semiflexible active polar polymers subject to linear flow are studied by numerical simulations. Filaments are confined in two dimensions and immersed in a fluid described by the…
The rheological properties of tangentially propelled flexible polymers under linear shear flow are studied by computer simulations and are compared with analytical calculations. We find a significant impact of the coupled nonequilibrium…
Computer simulation studies on the miscibility behavior and single chain properties in binary polymer blends are reviewed. We consider blends of various architectures in order to identify important architectural parameters on a coarse…
Microgels made of poly(N-isopropylacrylamide) are the prototype of soft, thermoresponsive particles widely used to study fundamental problems in condensed matter physics. However, their internal structure is far from homogeneous, and…
Polymers consisting of more than one type of monomer, known as copolymers, are vital to both living and synthetic systems. Copolymerisation has been studied theoretically in a number of contexts, often by considering a Markov process in…
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…
Continual learning requires incremental compatibility with a sequence of tasks. However, the design of model architecture remains an open question: In general, learning all tasks with a shared set of parameters suffers from severe…
We use molecular dynamics simulations to unravel the physics underpinning the light-induced density changes caused by the dynamic trans-cis-trans isomerization cycles of azo-mesogens embedded in a liquid crystal polymer network, an…
High-fidelity measurements of continuum physical fields are essential for scientific discovery and engineering design but remain challenging under sparse and constrained sensing. Conventional reconstruction methods typically rely on fixed…
Associative polymer networks have shown a major promise in fabrication of self-healing and responsive materials. The can also serve as simple models to study more complex biological systems where transient interactions play an important…
Liquid crystalline polymers are materials of considerable scientific interest and technological value to society [1-3]. An important subset of such materials exhibit rubber-like elasticity; these can combine the remarkable optical…
Infrared (IR) spectroscopy is a pivotal analytical tool as it provides real-time molecular insight into material structures and enables the observation of reaction intermediates in situ. However, interpreting IR spectra often requires…