Related papers: A tight binding model for water
Past research has conclusively shown that confined pockets of water exhibit properties that differ from those of unconfined ("bulk") water. The differences between confined water and bulk, as well as between different types of confined…
The fundamental understanding of water confined in porous coordination polymers (PCPs) is significantly important not only for their applications such as gas storage and separation, but also for exploring the confinement effects in the…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
Molecular Dynamics simulations of water molecules in nanometre sized cylindrical channels connecting two reservoirs show that the permeation of water is very sensitive to the channel radius and to electric polarization of the embedding…
The discovery of high-density liquid (HDL) and low-density liquid (LDL) water has been a major success of molecular simulations, yet extending this analysis to interfacial water is challenging due to conventional order parameters assuming…
In this work we develop a new classical perturbation theory for water which incorporates the transition to tetrahedral symmetry in both the dispersion and hydrogen bonding contributions to the free energy. This transition is calculated…
We define a lattice model for the interaction of a polymer with water. We solve the model in a suitable approximation. In the case of a non-polar homopolymer, for reasonable values of the parameters, the polymer is found in a non-compact…
Polymer materials with low water uptake exhibit a highly heterogeneous interior, characterized by water clusters in the form of nanodroplets and nanochannels. Here, based on our recent insights from computer simulations, we argue that water…
We revisit the instanton-dyon liquid model in the confined phase by using a non-linear Debye-Huckel (DH) resummation for the Coulomb interactions induced by the moduli, followed by a cluster expansion. The organization is shown to rapidly…
Interior models of Uranus and Neptune often assume discrete layers, but sharp interfaces are expected only if major constituents are immiscible. Diffuse interfaces could arise if accretion favored a central concentration of the least…
Aromatic compounds form an unusual kind of hydrogen bond with water and ammonia molecules, known as the $\pi$-hydrogen bond. In this work, we report ab initio path integral molecular dynamics simulations enhanced by machine-learning…
Water keeps puzzling scientists because of its numerous properties which behave oppositely to usual liquids: for instance, water expands upon cooling, and liquid water is denser than ice. To explain this anomalous behaviour, several…
Computer simulation studies of aqueous solutions of argon are performed from ambient to supercritical conditions by using a recent polarizable potential model (BSV) and the non polarizable simple point charge extended (SPC/E) model. At…
We use systematic 8 ns ab initio molecular dynamics (AIMD) to study the structure and dynamics of water in bulk, and close to both hydrophobic and hydrophilic (carbonyl) groups of tetramethylurea (TMU). We observe crossovers in the…
Hydrophobic force, interfacial tension, transverse density profile in confined water system are addressed from first principles of statistical mechanics in a lattice model for water. Using molecular mean field theory technique we deduce…
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified…
Can we avoid molecular dynamics simulations to estimate the electrostatic interaction between charged objects separated by a nanometric distance in water? To answer this question, we develop a continuous model for the dielectric properties…
Molecular dynamics results on water confined in a silica pore in the low hydration regime are presented. Strong layering effects are found due to the hydrophilic character of the substrate. The local properties of water are studied as…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
Recent laboratory measurements have confirmed that chemical desorption (desorption of products due to exothermic surface reactions) can be an efficient process. The impact of including this process into gas-grain chemical models entirely…