Related papers: A new method for reactive constant pH simulations
We develop a thermodynamic description of particles held at a fixed surface potential. This system is of particular interest in view of the continuing controversy over the possibility of a fluid-fluid phase separation in aqueous colloidal…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
This paper mainly considers three iterations based on charge-conservative finite element approximation in Lipschitz domain for the stationary thermally coupled inductionless MHD equations. Based on the hybrid finite element method, the…
We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi - density formalism. We specifically consider the case of an associating hard sphere with two association…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Describing long-ranged electrostatics using short-ranged pair potentials is appealing since the computational complexity scales linearly with the number of particles. The foundation of this approach is to mimic the long-ranged medium…
Novel experimental and computational studies have uncovered the proton momentum distribution in hydrogen bonded systems. In this work, we utilize recently developed open path integral Car-Parrinello molecular dynamics methodology in order…
The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…
We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction…
Quantum simulation of complex quantum systems and their properties often requires the ability to prepare initial states in an eigenstate of the Hamiltonian to be simulated. In addition, to compute the eigenvalues of a Hamiltonian is in…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
We present a methodology for simulating dilute suspensions of particles settling under gravity, with the main purpose of overcoming limitations of triply periodic configurations, mainly the strong vertical correlation that hinders the study…
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
We compare three model-free numerical methods for inverting structural data to obtain interaction potentials, namely iterative Boltzmann inversion (IBI), test-particle insertion (TPI), and a machine-learning (ML) approach called ActiveNet.…
In this work, we develop a random batch sum-of-Gaussians (RBSOG) method for molecular dynamics simulations of charged systems in the isothermal-isobaric (NPT) ensemble. We introduce an SOG splitting of the pressure-related $1/r^3$ kernel,…
In this paper, we present a method for the Hamiltonian simulation in the context of eigenvalue estimation problems which improves earlier results dealing with Hamiltonian simulation through the truncated Taylor series. In particular, we…
Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the requirement of a reference ab initio…