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We derive a Kinetic Monte Carlo model for studying how contacts form between confined surfaces in an ideal solution. The model incorporates repulsive and attractive surface-surface forces between a periodic (2+1)-dimensional solid-on-solid…
In this work, we present scalable balancing domain decomposition by constraints methods for linear systems arising from arbitrary order edge finite element discretizations of multi-material and heterogeneous 3D problems. In order to enforce…
We propose that several mechanisms contribute to friction in a polymer melt adsorbed at a structured surface. The first one is the well known disentanglement of bulk polymer chains from the surface layer. However, if the surface is ideal at…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
In cold astrophysical environments, some molecules are observed in the gas phase whereas they should have been depleted, frozen on dust grains. In order to solve this problem, astrochemists have proposed that a fraction of molecules…
We introduce a novel concept, the minimal molecular surface (MMS), as a new paradigm for the theoretical modeling of biomolecule-solvent interfaces. When a less polar macromolecule is immersed in a polar environment, the surface free energy…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
Product matching is a fundamental step for the global understanding of consumer behavior in e-commerce. In practice, product matching refers to the task of deciding if two product offers from different data sources (e.g. retailers)…
Topologies of large deformation Contact-aided Compliant Mechanisms (CCMs), with self and mutual contact, exemplified via path generation applications, are designed using the continuum synthesis approach. Design domains are parameterized…
In this communication we illustrate the occurrence of a recently reported new phenomenon of surface-charge amplification, SCA, (originally dubbed overcharging, OC), [Jimenez-Angeles F. and Lozada-Cassou M., J. Phys. Chem. B, 2004, 108,…
The development of new methodologies for the selective synthesis of individual enantiomers is still one of the major challenges in synthetic chemistry. Many biomolecules, and therefore many pharmaceutical compounds, are indeed chiral. While…
Properly modeling and predicting the scattering response of a metasurface is a particularly challenging task. This has been shown to be especially difficult if the metasurface supports both local and nonlocal interactions, in the form of…
Quantum control of a system requires the manipulation of quantum states faster than any decoherence rate. For mesoscopic systems, this has so far only been reached by few cryogenic systems. An important milestone towards quantum control is…
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes onto a charged spherical surface is investigated by means of Monte Carlo simulations in a fashion which resembles the layer-by-layer deposition technique…
Resonant x-ray reflectivity of the surface of the liquid phase of the Bi$_{43}$Sn$_{57}$ eutectic alloy reveals atomic-scale demixing extending over three near-surface atomic layers. Due to the absence of underlying atomic lattice which…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
The design of quantum states at heterointerfaces has enabled a variety of emergent phenomena. Among them, molecular intercalation superlattices have attracted attention as tunable hybrid materials, formed by inserting organic molecules into…
There are many situations in which a strong electromagnetic field may be approximated as a fixed background. Going beyond this approximation, i.e. accounting for the back-reaction of quantum process on the field, is however challenging.…
The design of hydrogels that combine mechanical robustness with dynamic reconfigurability remains a fundamental challenge, as increasing crosslink dissociation rates compromise network integrity. This limitation is addressed through the…