相关论文: Potassium bromide, KBr/{\epsilon} : New Force Fiel…
Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting growing attention in biophysics. Meanwhile, leveraging the efficiency of…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
The quasi-harmonic model proposes that a crystal can be modeled as atoms connected by springs. We demonstrate how this viewpoint can be misleading: a simple application of Gauss' law shows that the ion-ion potential for a cubic Coulomb…
The physically correct parametrization of the energy levels of transition ions in crystals in terms of crystal-field (CF) Hamiltonians ${\cal H}_{\rm CF}=\sum_{k}\sum_{q}B_{kq}C_{q}^{(k)}$ has to be based on the CF parameters $B_{kq}$ that…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Molecular dynamics (MD) simulations of ions (K$^+$, Na$^+$, Ca$^{2+}$ and Cl$^-$) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and…
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…
Ac electrical measurements have been reported for alkali halide mixed crystals that were melt grown from NaCl, KCl and KBr starting materials. They showed a nonlinear variation of all the electrical parameters with the bulk composition.…
Ionic Bose polarons are quantum entities emerging from the interaction between an ion and a Bose-Einstein condensate (BEC), featuring long-ranged interactions that can compete with the gas healing length. This can result in strong…
We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 10, and 12) in mixture with NaF, NaCl, NaBr, and NaI salts,…
The description of forces across confined complex fluids still holds many challenges due to the possible overlap of different contributions. Here, an attempt is made to untangle the interaction between charged surfaces across nanoparticle…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
Multicomponent vesicles suspended in viscoelastic fluids are crucial for understanding a variety of physiological processes. In this work, we develop a continuum surface force (CSF) phase-field model to investigate the hydrodynamics of…
We demonstrate that the Casimir-Polder force for a molecule near the surface of a real dielectric substrate out of thermal equilibrium displays distinctive behaviors as compared to that at thermal equilibrium. In particular, when the…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
The structure of an aqueous solution of sodium chloride at a planar electrode is investigated by integral equation techniques. With the central force water model the aqueous electrolyte is modelled as a mixture of sodium and chloride ions…
Ab initio calculations have been used to derive the elastic constants, equation of state and free energy of NaCl-, KOH-, and CsCl-type structures of AgBr. The elastic constants have been derived by the stress-strain relation. The shear…
Scanning probe microscopy (SPM) has been extensively applied to probe interfacial water in many interdisciplinary fields but the disturbance of the probes on the hydrogen-bonding structure of water has remained an intractable problem. Here…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…