相关论文: Predicting Adhesive Free Energies of Polymer--Surf…
Reactions at a strongly segregated interface of a symmetric binary polymer blend are investigated via Monte Carlo simulations. End functionalized homopolymers of different species interact at the interface instantaneously and irreversibly…
We present the first analytic theory with elegant and closed-form analytical solutions to explore the cosolvency effect in polymer brushes, where polymer chains that are poorly soluble in two pure solvents become fully soluble in certain…
Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have…
Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…
Recent advances in autonomous vehicle (AV) behavior planning have shown impressive social interaction capabilities when interacting with other road users. However, achieving human-like prediction and decision-making in interactions with…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…
Artificial Intelligence and Machine Learning algorithms have considerable potential to influence the prediction of material properties. Additive materials have a unique property prediction challenge in the form of surface roughness effects…
In this paper, we propose a structured image inpainting method employing an energy based model. In order to learn structural relationship between patterns observed in images and missing regions of the images, we employ an energy-based…
Studying the peeling behaviour of adhesives on skin is vital for advancing biomedical applications such as medical adhesives and transdermal patches. Traditional methods like experimental testing and finite element method (FEM), though…
The results obtained from molecular dynamics simulations of the friction at an interface between polymer melts and weakly attractive crystalline surfaces are reported. We consider a coarse-grained bead-spring model of linear chains with…
Synthetic sequence-controlled polymers promise to transform polymer science by combining the chemical versatility of synthetic polymers with the precise sequence-mediated functionality of biological proteins. However, design of these…
The properties of semiflexible polymers tethered by one end to an impenetrable wall and exposed to oscillatory shear flow are investigated by mesoscale simulations. A polymer, confined in two dimensions, is described by a linear bead-spring…
Globally, motorcycles attract vast and varied users. However, since the rate of severe injury and fatality in motorcycle accidents far exceeds passenger car accidents, efforts have been directed toward increasing passive safety systems.…
Surface wettability, governed by both topography and chemistry, plays a critical role in applications such as heat transfer, lubrication, microfluidics, and surface coatings. In this study, we present a machine learning (ML) framework…
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…
Environmental concerns are the chief drive for more innovative recycling techniques for end-of-life polymeric products. One attractive option is taking advantage of C and H content of polymeric waste in steelmaking industry. In this work,…
We present a collision model for phase-resolved Direct Numerical Simulations of sediment transport that couple the fluid and particles by the Immersed Boundary Method. Typically, a contact model for these types of simulations comprises a…
A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach groups of monomers are mapped onto a single pseudoatom (a blob) and the…
The adsorption of mixtures of charged polymers onto solid surfaces presents a big interest in different technological and industrial fields, and in particular, in cosmetics. This requires to deepen on the most fundamental physico-chemical…
The present paper proposes an adaptive biasing potential for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells…