相关论文: Molecular mechanisms driving the microgels behavio…
Charge transport in polymers, such as polyacrylonitrile (PAN), is crucial for electronics and energy storage. For instance, PAN can transport cations e.g., Li+, by facilitating dynamic cation-nitrile coordination in batteries. However,…
The great majority of electronic and optoelectronic devices depends on interfaces between n-type and p-type semiconductors. Finding such matching donor-acceptor systems in molecular crystals remains a challenging endeavor. Structurally…
It is widely known that hydrogels, a class of soft materials made of a polymer chain network, are prone to fatigue failure. To understand the underlying mechanism, here we simulate polymer scission and fatigue initiation in the vicinity of…
Understanding polymer adsorption at interfaces is essential for designing advanced polymer-based nanomaterials with tailored interfacial properties. Although adsorption significantly influences the macroscopic properties of polymer…
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…
Active materials with distinctive nonequilibrium properties have diverse materials science applications. Active systems are common in living matter, such as the filament network in the cell that is activated by molecular motors, and in…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
The selective solute partitioning within a polymeric network is of key importance to applications in which controlled release or uptake of solutes in a responsive hydrogel is required. In this work we investigate the impact of cross-links…
We introduce the so called DeepParticle method to learn and generate invariant measures of stochastic dynamical systems with physical parameters based on data computed from an interacting particle method (IPM). We utilize the expressiveness…
Photo-induced phase-transitions (PIPTs) driven by highly cooperative interactions are of fundamental interest as they offer a way to tune and control material properties on ultrafast timescales. Due to strong correlations and interactions,…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…
Ionic microgel particles are intriguing systems in which the properties of thermo-responsive polymeric colloids are enriched by the presence of charged groups. In order to rationalize their properties and predict the behaviour of microgel…
We model cyclic voltammetry experiments on supported lipid films where a non-trivial dependence of the capacitance on the applied voltage is observed. Previously, based on a mean-field treatment of the Flory-Huggins type, under the…
Metallic nanoparticles have been used as catalysts for various reactions, and the huge literature on the subject is hard to overlook. In many applications, the nanoparticles must be affixed to a colloidal carrier for easy handling during…
Thermosensitive microgels are widely studied hybrid systems combining properties of polymers and colloidal particles in a unique way. Due to their complex morphology their interactions and packing, and consequentially the viscoelastcity of…
The dynamics of a self-propelled particle are typically hard-wired by its microscopic construction, limiting the range of behaviors accessible without redesigning the particle itself. Here we show that intramolecular nonreciprocity provides…
The understanding of dynamics and functioning of biological membranes and in particular of membrane embedded proteins is one of the most fundamental problems and challenges in modern biology and biophysics. In particular the impact of…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
We investigate the spatial coarse-graining of interactions in host-guest systems within the framework of the recently proposed Interacting Pair Approximation (IPA). Basically, the IPA method derives local effective interactions from the…
Epitaxial growth critically influences structural and electronic properties of organic semiconductors. Graphene serves as a prominent van der Waals template for molecular self-assembly; however, graphene on SiC is intrinsically…