Related papers: Molecular Modelling Combined with Advanced Chemist…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
In this work, linear polystyrene-poly(2-vinylpyridine) (PS-b-P2VP) and heteroarm star PS_22P2VP_22 ionizable block copolymers were used as dispersing agents for the liquid-phase exfoliation of pristine graphene. Various strategies such as…
The challenge of synthesizing graphene nanoribbons (GNRs) with atomic precision is currently being pursued along a one-way road, based on the synthesis of adequate molecular precursors that react in predefined ways through self-assembly…
Future multi-functional hybrid devices might combine switchable molecules and 2D material-based devices. Spin-crossover compounds are of particular interest in this context since they exhibit bistability and memory effects at room…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…
Low-density, highly porous graphene/graphene oxide (GO) based-foams have shown high performance in energy absorption applications, even under high compressive deformations. In general, foams are very effective as energy dissipative…
Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete…
The unfolding of molecular complexes or biomolecules under the influence of external mechanical forces can routinely be simulated with atomistic resolution. To obtain a match of the characteristic time scales with those of experimental…
Gas separation using polymer membranes promises to dramatically drive down the energy, carbon, and water intensity of traditional thermally driven separation, but developing the membrane materials is challenging. Here, we demonstrate a…
Solution-processed few-layers graphene flakes, dispensed to rotating and sliding contacts via liquid dispersions, are gaining increasing attention as friction modifiers to achieve low friction and wear at technologically-relevant…
We present a Graph Neural Network (GNN) that accurately simulates a multidisperse suspension of interacting spherical particles. Our machine learning framework is built upon the recent work of Sanchez-Gonzalez et al. ICML, PMLR, 119,…
Using a tight-binding atomistic simulation, we simulate the recent atomic-force microscopy experiments probing the slipperiness of graphene flakes made slide against a graphite surface. Compared to previous theoretical models, where the…
We propose a particle-based distributed PHD filter for tracking an unknown, time-varying number of targets. To reduce communication, the local PHD filters at neighboring sensors communicate Gaussian mixture (GM) parameters. In contrast to…
Liquid-phase exfoliation, the use of a sheared liquid to delaminate graphite into few-layer graphene, is a promising technique for the large-scale production of graphene. But the micro and nanoscale fluid-structure processes controlling the…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
Because of the dominant role of the surface of molecules and their individuality, molecules behave dis-tinctively in a confined space, which has far-reaching implications in many physical, chemical and bio-logical systems. Here, we…
Effective mixing is essential for biochemical reactions. In droplet-based microfluidics, immediate mixing of substances upon contact in the droplet formation stage can greatly enhance the uniformity of chemical reactions. Furthermore, it…
Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…
Graphene hybrids, made of thin insulators, graphene, and metals can support propagating acoustic plasmons (AGPs). The metal screening modifies the dispersion relation of usual graphene plasmons leading to slowly propagating plasmons, with…