相关论文: A new method for reactive constant pH simulations

We simulate cluster formation of model colloidal particles interacting via DLVO (Derjaguin, Landau, Vervey, Overbeek) potentials. The interaction potentials can be related to experimental conditions, defined by the pH-value, the salt…

Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…

A fluid-structure interaction model in a port-Hamiltonian representation is derived for a classical guitar. We combine the laws of continuum mechanics for solids and fluids within a unified port-Hamiltonian (pH) modeling approach by…

Using computer simulations, we identify the mechanisms causing aggregation and structural arrest of colloidal suspensions interacting with a short-ranged attraction at moderate and high densities. Two different non-ergodicity transitions…

In this work, the univariant two-phase coexistence line of the hydrate of tetrahydrofuran (THF) is determined from 100 to 1000 bar by molecular dynamics simulations. The study is carried out by putting in contact a THF hydrate phase with a…

We consider a system composed of a monodisperse charge-stabilized colloidal suspension in the presence of monovalent salt, separated from the pure electrolyte by a semipermeable membrane, which allows the crossing of solvent, counterions,…

Redox processes are important in chemistry, with applications in biomedicine, chemical analysis, among others. As many redox experiments are also performed at a fixed value of pH, having an efficient computational method to support…

RNA molecules exhibit various biological functions intrinsically dependent on their diverse ecosystem of highly flexible structures. This flexibility arises from complex hydrogen-bonding networks defined by canonical and non-canonical base…

In charge-stabilized colloidal suspensions, highly charged macroions, dressed by strongly correlated counterions, carry an effective charge that can be substantially reduced (renormalized) from the bare charge. Interactions between dressed…

Obtaining the free energies of condensed phase chemical reactions remains computationally prohibitive for high-level quantum mechanical methods. We introduce a hierarchical machine learning framework that bridges this gap by distilling…

We present a numerical discretisation of the coupled moment systems, previously introduced in Dahm and Helzel, which approximate the kinetic multi-scale model by Helzel and Tzavaras for sedimentation in suspensions of rod-like particles for…

Two-dimensional infrared spectroscopy experiments have presented new results regarding the dynamics of the hydrated excess proton (aka <q>hydronium</q> cation solvated in water). It has been suggested by these experiments that the hydrated…

Dissipative particle dynamics (DPD) is a relatively new technique which has proved successful in the simulation of complex fluids. We caution that for the equilibrium achieved by the DPD simulation of a simple fluid the temperature depends…

Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…

Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…

We simulate a molecular Bose-Einstein condensate in the strongly dipolar regime, observing the existence of self-bound droplets, as well as their splitting into multiple droplets by confinement-induced frustration. Our quantum Monte Carlo…

We examine the SPCE and TIP5P water models to study heat capacity effects associated with the hydrophobic hydration and interaction of Xenon particles. We calculate the excess chemical potential for Xenon employing the Widom particle…

A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…

Simulating the dynamics of complex quantum systems is a central application of quantum devices. Here, we propose leveraging the power of measurements to simulate short-time quantum dynamics of physically prepared quantum states in classical…

Static disorder plays a crucial role in the electronic dynamics and spectroscopy of complex molecular systems. Traditionally, obtaining observables averaged over static disorder requires thousands of realizations via direct sampling of the…