相关论文: Predicting Ion Sequestration in Charged Polymers w…
We study the exact nuclear time-dependent potential energy surface (TDPES) for laser-induced electron localization with a view to eventually developing a mixed quantum-classical dynamics method for strong-field processes. The TDPES is…
Anion exchange membranes (AEMs) are promising candidates for replacing proton exchange membranes (PEMs) in electrochemical devices such as fuel cells, electrolyzers, batteries, and osmotic energy extraction systems. However, optimizing the…
In this paper we propose a computational framework for the investigation of the correlated motion between positive and negative ions exposed to the attraction of a bubble surface that mimics the (oscillating) cell membrane. The correlated…
The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying…
Due the alarming rate of climate change, the implementation of efficient CO$_2$ capture has become crucial. This project aims to create an algorithm that predicts the uptake of CO$_2$ adsorbing Metal-Organic Frameworks (MOFs) by using…
Simulations of nano- to micro-meter scale fluidic systems under thermal gradients require consistent mesoscopic methods accounting for both hydrodynamic interactions and proper transport of energy. One such method is dissipative particle…
Stochastic thermodynamics provides the framework to analyze thermodynamic laws and quantities along individual trajectories of small but fully observable systems. If the observable level fails to capture all relevant degrees of freedom,…
We use Brownian dynamics simulations and advanced topological profiling methods to characterize the out-of-equilibrium evolution of self-entanglement in linear polymers confined into nano-channels and under periodic compression. We…
In order to describe the dynamics of crowded ions (charged particles), we use an energetic variation approach to derive a modified Poisson-Nernst-Planck (PNP) system which includes an extra dissipation due to the effective velocity…
High-order moving-mesh methods can effectively reduce numerical diffusion, but their formal accuracy typically relies on the regularity of the mesh velocity. This dependency creates a fundamental conflict in the numerical solution of…
A self-interacting polymer with one end attached to a sticky surface has been studied by means of a flat-histogram stochastic growth algorithm known as FlatPERM. We examined the four-dimensional parameter space of the number of monomers up…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
A formal development of the hypoequilibrium (HE) state concept within the Steepest-Entropy-Ascent Quantum Thermodynamics (SEAQT) framework is presented, emphasizing its rigorous mathematical formulation. Using a general decomposition of the…
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…
In quantum thermodynamics, a system is described by a Hamiltonian and a list of non-commuting charges representing conserved quantities like particle number or electric charge, and an important goal is to determine the system's minimum…
Shuttling ions at high speed and with low motional excitation is essential for realizing fast and high-fidelity algorithms in many trapped-ion based quantum computing architectures. Achieving such performance is challenging due to the…
Relativistic runaway electrons are a major concern in tokamaks. The European framework for Integrated Modelling (EU-IM), facilitates the integration of different plasma simulation tools by providing a standard data structure for…
The electromagnetic trapping of ion chains can be regarded as a process of non-trivial entangled quantum state preparation within Hilbert spaces of the local axial motional modes. To begin uncovering properties of this entanglement resource…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…