Related papers: PACSim: A Flexible Simulation Framework for Polyme…
The interaction between a flexible polymer in good solvent and smaller associating solute molecules such as amphiphiles (surfactants) is considered theoretically. Attractive correlations, induced in the polymer because of the interaction,…
The directed self-assembly of colloidal nanoparticles (NPs) using external fields guides the formation of sophisticated hierarchical materials but becomes less effective with decreasing particle size. As an alternative, electron-beam-driven…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
The discovery and study of new material systems rely on molecular simulations that often come with significant computational expense. We propose MDDM, a Molecular Dynamics Diffusion Model, which is capable of predicting a valid output…
Amphiphilic molecules spontaneously form self-assembly structures based on physical conditions such as molecular structure, concentration, and temperature. These structures exhibit various useful functions according to their morphology. The…
Complex colloidal cluster morphologies are desirable for the fabrication of advanced materials, such as photonic crystals and meta-materials, and can be formed through evaporation-driven packing. By coupling lattice Boltzmann and discrete…
Block copolymer are ideal matrices to control the localisation of colloids. Furthermore, anisotropic nanoparticles such as Janus nanoparticles possess an additional orientational degree of freedom that can play a crucial role in the…
Self-assembly of granular particles is of great interest in both applied and basic research. It is commonly observed that when randomly packed into a container, granular particles form disordered structures like glass. As the particles are…
We study the depletion-induced self-assembly of indented colloids. Using state-of-the-art Monte Carlo simulation techniques that treat the depletant particles explicitly, we demonstrate that colloids assemble by a lock-and-key mechanism,…
Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…
Steady structures originating from dynamic self-assembly have begun to show their advantages in new generation materials, and pose challenges to equilibrium self-assembly. In view of the important role of confinement in self-assembly, here,…
Based on experimental and simulation methods we helped develop, we are advancing mechanistic understanding of how self-assembled NC metamaterials can produce distinctive near- and far-field optical properties not readily achievable in…
The mixing state of soot particles in the atmosphere is of crucial importance for assessing their climatic impact, since it governs their chemical reactivity, cloud condensation nuclei activity and radiative properties. To improve the…
A flexible treatment for gas- and aerosol-phase chemical processes has been developed for models of diverse scale, from box models up to global models. At the core of this novel framework is an "abstracted aerosol representation" that…
Soft composite solids are made of inclusions dispersed within soft matrices. They are ubiquitous in nature and form the basis of many biological tissues. In the field of materials science, synthetic soft composites are promising candidates…
This paper presents an autonomous control framework for articulated boom cranes performing prefabricated block assembly in construction environments. The key challenge addressed is precise placement control under passive joint dynamics that…
We investigate the problem of establishing finite-time probabilistic safety guarantees for discrete-time stochastic dynamical systems subject to unknown disturbance distributions, using barrier certificate methods. Our approach develops a…
Dynamically tunable nanoengineered structures for coloration show promising applications in sensing, displays, and communication. However, their potential challenge remains in having a scalable manufacturing process over large scales in…
Interacting particle methods are increasingly used to sample from complex and high-dimensional distributions. These stochastic particle integration techniques can be interpreted as an universal acceptance-rejection sequential particle…
Functional nanoparticles (NPs) have gained significant attention as a promising application in various fields, including sensor, smart coating, drug delivery, and more. Here, we propose a novel mechanism assisted by machine-learning…