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The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
A model of a phase-separating two-component Langmuir monolayer in the presence of a photo-induced reaction interconvering two components is formulated. An interplay between phase separation, orientational ordering and treaction is found to…
We propose and study a hydrodynamic model for pattern formation in mixtures of molecular motors and microtubules. The steady state patterns we obtain in different regimes of parameter space include arrangements of vortices and asters…
The study of transverse optical pattern formation has been studied extensively in nonlinear optics, with a recent experimental interest in studying the phenomenon using cold atoms, which can undergo real-space self-organization. Here, we…
The qualitative solvent- and temperature-dependent conformational behavior of a peptide in the proximity of solid substrates with different adsorption properties is investigated by means of a simple lattice model. The resulting pseudophase…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
We present the results of a self-consistent, unified molecular dynamics study of simple model heteropolymers in the continuum with emphasis on folding, sequence design and the determination of the interaction parameters of the effective…
We adapt Vertex models to understand the physical origin of the formation of long-range ordered structures in repulsive soft particles. The model incorporates contributions from the volume and surface area of each particle. Sampling using…
An interaction site-based model of two-dimensional alcohols is proposed as a follow up of the recent SSMB site-site model for 2D water [J. Mol. Liq. 386 (2023 122475]. Computer simulation studies indicate that the model exhibits hbond-type…
We investigate - with Monte Carlo computer simulations - the phase behaviour of dimeric colloidal molecules on periodic substrates with square symmetry. The molecules are formed in a two-dimensional suspension of like charged colloids…
The self-assembly of DNA-coated colloids into highly-ordered structures offers great promise for advanced optical materials. However, control of disorder, defects, melting, and crystal growth is hindered by the lack of a microscopic…
The "melting" of self-formed rigid structures made of a small number of interacting classical particles confined in an irregular two-dimensional space is investigated using Monte Carlo simulations. It is shown that the interplay of…
We develop coarse-grained models that describe the dynamic encapsidation of functionalized nanoparticles by viral capsid proteins. We find that some forms of cooperative interactions between protein subunits and nanoparticles can…
We design a system with a binary suspension of colloids and a surface that triggers the self-assembly of crystallites with a finite thickness. The proposed design allows controlling the number of layers forming the aggregate and constrains…
Surface nanobubbles forming on hydrophobic surfaces in water present an exciting opportunity as potential agents of top-down, bottom-up nanopatterning. The formation and characteristics of surface nanobubbles are strongly influenced by the…
Nanoparticles with "sticky patches" have long been proposed as building blocks for the self-assembly of complex structures. The synthetic realizability of such patchy particles, however, greatly lags behind predictions of patterns they…
We study block copolymers (BCP) on patterned substrates, where the top polymer film surface is not constrained but is a free interface that adapts its shape self-consistently. In particular, we investigate the combined effect of the free…
Particles with directional interactions are promising building blocks for new functional materials and may serve as models for biological structures. Mutually attractive nanoparticles that are deformable due to flexible surface groups, for…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
Higher-order networks, naturally described as hypergraphs, are essential for modeling real-world systems involving interactions among three or more entities. Stochastic block models offer a principled framework for characterizing mesoscale…