相关论文: The Structure and Thermodynamic Stability of Rever…

The stationary nonempirical simulations of Na+(H2O)n clusters with n in a range of 28 to 51 carried out at the density functional level with a hybrid B3LYP functional and the Born-Oppenheimer molecular dynamics modeling of the size selected…

The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation. Thanks to the use of maximally localized Wannier orbitals to represent the…

A review with 106 references of the recent advances in understanding the structure, dynamics, and photodynamics of solvated electrons in polar liquids (and, to some degree, clusters): water, alcohols, ammonia, ethers. Both the orthodox…

In this work we present a thorough investigation of the mixed system of Rochelle salt doped with ammonium, with 0<=x<=1 for [Na(K{1-x}(NH4)x)C4H4O6 * 4H2O]. This interesting system is known to exhibit a rich phase diagram with a variety of…

We prove the non-linear stability of a class of travelling-wave solutions to the extended Aw-Rascle system with a singular offset function, which is formally equivalent to the compressible pressureless Navier-Stokes system with a singular…

Molecular dynamics simulations for aqueous sodium chloride solutions were carried out at various concentrations. Supplementary to the Debye-H\"uckel theory, reversible transient nucleation of ions was observed even in dilute solutions. The…

The angular momentum is conserved in fluids with a few exceptions such as ferrofluids. However it can be violated locally in fluid simulations to reduce computational costs. The effects of this violation are investigated using a…

We present a comprehensive theory of the dynamics and fluctuations of a two-dimensional suspension of polar active particles in an incompressible fluid confined to a substrate. We show that, depending on the sign of a single parameter, a…

Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically changed by dissolved ions is still debated. Based on density…

The crystalline structure of minerals due to the highly ordered assembly of its constituent atoms, ions or molecules confers a considerable hardness and brittleness to the materials. As a result, they are generally subject to fracture. Here…

Reverse Monte Carlo modeling of liquid water, based on one neutron and one X-ray diffraction data set, applying also the most popular interatomic potential for water, SPC/E, has been performed. The strictly rigid geometry of SPC/E water…

We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in…

We report the presence of a correlation between the bulk and interfacial properties of electrostatic coacervate complexes. Complexes were obtained by co-assembly between cationic-neutral diblocks and oppositely charged surfactant micelles…

Amorphous and glassy materials are important for many advanced applications, from flexible solar cells to drug delivery systems. To this end, new glasses are in high demand, but precise chemical design of amorphous materials remains…

Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media despite having complex chemical composition and atomistic solvation structures, leaving a knowledge gap of microstructural…

Freezing of charged colloids on square or triangular two-dimensional periodic substrates has been recently shown to realize a rich variety of orientational orders. We propose a theoretical framework to analyze the corresponding structures.…

We investigate by scattering techniques the structure of water-based soft composite materials comprising a crystal made of Pluronic block-copolymer micelles arranged in a face-centered cubic lattice and a small amount (at most 2% by volume)…

We investigate electrostatic stability of charged droplets, modeled as permeable, charged spheres, and their encapsidation in thin, arbitrarily charged nano-shells, immersed in a neutralizing asymmetric electrolyte background. The latter…

Chiral active fluids are materials composed of self-spinning rotors that continuously inject energy and angular momentum at the microscale. Out-of-equilibrium fluids with active-rotor constituents have been experimentally realized using…

The complexation of oppositely charged colloidal objects is considered in this paper as a thermodynamic micellization process where each kind of object needs the others to micellize. This requirement gives rise to quantitatively different…