Related papers: Automated Microsolvation for Minimum Energy Path C…
A general phenomenological reaction-diffusion model for flow-induced phase transitions in complex fluids is presented. The model consists of an equation of motion for a nonconserved composition variable, coupled to a Newtonian stress…
Motivated by recent experimental and theoretical work on the control of phase separation by (electro-)autocatalytic reactions, we analyze pattern formation in externally driven phase separating systems described by a generalization of the…
Reactions forming a pathway can be rewritten by making explicit the different molecular components involved in them. A molecular component represents a biological entity (e.g. a protein) in all its states (free, bound, degraded, etc.). In…
We present an adaptive reduced-order model for the efficient time-resolved simulation of fluid-structure interaction problems with complex and non-linear deformations. The model is based on repeated linearizations of the structural balance…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
In this Series, we study the weakly nonlinear dynamics of chemically active particles near the threshold for spontaneous motion. In this part, we focus on steady solutions and develop an `adjoint method' for deriving the nonlinear amplitude…
Recent advances in machine learning and their applications have lead to the development of diverse structure-property relationship models for crucial chemical properties, and the solvation free energy is one of them. Here, we introduce a…
In contrast to normal diffusion, there is no canonical model for reactions between chemical species which move by anomalous subdiffusion. Indeed, the type of mesoscopic equation describing reaction-subdiffusion depends on subtle assumptions…
Soft-walled microchannels arise in many applications, ranging from organ-on-a-chip platforms to soft-robotic actuators. However, despite extensive research on their static and dynamic response, the potential failure of these devices has not…
In order to better understand the occurrence of phase transitions, we adopt an approach based on the study of energy landscapes: The relation between stationary points of the potential energy landscape of a classical many-particle system…
In this paper we advance a stiff solution dynamics [SSD] model to study the regulation of local chemistry near a corroding metal by reaction and diffusion processes in the electrolyte. Using this model we compute the detailed space-time…
A stochastic model for the dynamics of enzymatic catalysis in explicit, effective solvents under physiological conditions is presented. Analytically-computed first passage time densities of a diffusing particle in a spherical shell with…
Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…
In spite of decades of research, much remains to be discovered about folding: the detailed structure of the initial (unfolded) state, vestigial folding instructions remaining only in the unfolded state, the interaction of the molecule with…
In solution-processing of thin films, the material layer is deposited from a solution composed of several solutes and solvents. The final morphology and hence the properties of the film often depend on the time needed for the evaporation of…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
Shortcut schemes can accelerate quasi-static processes in passive systems by adding auxiliary controls to realize swift transitions between equilibrium states. In active systems, however, inherently directed motion driven by free energy…
We present a phenomenological treatment of diffusion-driven martensitic phase transformations in multi-component crystalline solids that arise from non-convex free energies in mechanical and chemical variables. The treatment describes…
Markov state models (MSMs) are a powerful tool to analyze and coarse-grain complex dynamical data into interpretable kinetic processes. This capability is particularly important in heterogeneous catalysis, where a medley of reactants and…
Micro and nanostructured electrodes form an integral part of a wide variety of electrochemical systems for biomolecule detection, batteries, solar cells, scanning electrochemical microscopy, etc. Given the complexity of the electrode…