相关论文: Polymers' surface interactions with molten iron: a…
The scarcity of fossil fuels as carbon resources has motivated the steelmaking industry to search for new carbon sources such as end-of-life polymeric products. Using $\textit{ab initio}$ molecular dynamics simulation, we demonstrate that…
A beam experiment is presented to study heterogeneous reactions relevant to plasma-surface interactions. Atom and ion beams are focused onto the sample to expose it to quantified beams of oxygen, nitrogen, hydrogen, noble gas ions and metal…
We present a theoretical treatment for the ejection of a secondary electron from a clean metallic surface induced by the impact of a fast primary electron. Assuming a direct scattering between the incident, primary electron and the electron…
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…
The depletion interaction between two parallel repulsive walls confining a dilute solution of long and flexible polymer chains is studied by field-theoretic methods. Special attention is paid to self-avoidance between chain monomers…
Physical mechanisms of the interaction of cold plasmas with organic surfaces are discussed. Trapping of plasma ions by the CH2 groups of polymer surfaces resulting in their electrical charging is treated. Polyethylene surfaces were exposed…
Polymer-surface interactions are crucial to many biological processes and industrial applications. Here we propose a machine-learning method to connect a model polymer's sequence with its adhesion to decorated surfaces. We simulate the…
We study the attractive interactions between rod-like charged polymers in solution that appear in the presence of multi-valence counterions. The counterions condensed to the rods exhibit both a strong transversal polarization and a…
Frictional losses are responsible for significant energy waste in many practical applications, and superlubricity with a coefficient of friction lower than 0.01 is the goal of tribologists. In this paper, metal-on-polymer contact was…
Polymeric materials are widely used in many applications and are especially useful when combined with other polymers to make polymer composites. The appealing features of these materials come from their having comparable levels of strength…
We show how to coarse grain polymers in a good solvent as single particles, interacting with density-independent or density-dependent interactions. These interactions can be between the centres of mass, the mid-points or end-points of the…
This short paper presents the potential of using machine learning to predict materials behaviour in the context of hydrogen interaction with steel. Effort has been made to understand the quality, and amount of data needed to get improved…
Impacts may have had a significant effect on the atmospheric chemistry of the early Earth. Reduced phases in the impactor (e.g., metallic iron) can reduce the planet's H$_2$O inventory to produce massive atmospheres rich in H$_2$. Whilst…
We explore the potential energy surfaces for NH molecules interacting with alkali-metal and alkaline-earth atoms using highly correlated ab-initio electronic structure calculations. The surfaces for interaction with alkali-metal atoms have…
Frontal polymerization is a promising energy-saving method for rapid fabrication of polymer components with good mechanical properties. In these systems, a small energy input is sufficient to convert monomers, from a liquid or soft solid…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Molecular dynamics simulations have been used to study a collective atomic transport phenomenon by repeated Ar$^+$ irradiations in the Ti/Pt interfacial system. The ion-induced injection of surface atoms to the bulk, the ejection of bulk…
There has been rapidly growing demand of polymeric materials coming from different aspects of modern life because of the highly diverse physical and chemical properties of polymers. Polymer informatics is an interdisciplinary research field…
In this work, the polymerization of limonene oxide (LO) has been optimized at room temperature with two different aluminium-based catalysts [AlMeX{2,6-(CHPh$_2$)$_2$-4-tBu-C$_6$H$_2$O}] (X = Me (1), Cl (2)). A fully bio-based ether,…
Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many respects as has been clarified in recent years thanks to the…