Related papers: The quest for self-consistency in hydrogen-bond de…
I show that the reason why many properties of water are notoriously at odds with current models is the low dissociation energy of the H-bond, which leads to the instability of the Maxwell-Boltzmann distribution. Bose-Einstein condensation…
Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…
The Cahn-Hilliard equation is a fundamental model that describes phase separation processes of binary mixtures. In this paper we focus on the dynamics of these binary media, when the underlying temperature is not constant. The aim of this…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
The accurate knowledge of the thermophysical and thermodynamic properties of pure hydrogen and hydrogen mixtures plays an important role in the design and operation of many processes involved in hydrogen production, transport, storage, and…
We examine several different simplified approaches for modelling the chemistry of CO in three-dimensional numerical simulations of turbulent molecular clouds. We compare the different models both by looking at the behaviour of integrated…
A quantitative analysis of the process of condensation of bosons both in harmonic traps and in gases is made resorting to two ingredients only: Bose classical distribution and spectral discretness. It is shown that in order to take properly…
We determine the regime where the widespread classical field description for quantum Bose gases is quantitatively accurate in 1d, 2d, and 3d by a careful study of the ideal gas limit. Numerical benchmarking in 1d shows that the ideal gas…
Temperature scale and the Boltzmann constant: The newest system of units is based on a compatible set of natural constants with fixed values. An example is the Boltzmann constant k which defines the thermal energy content kT. To express the…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
The effect of glycerol, water and glycerol-water binary mixtures on the structure and dynamics of biomolecules has been well studied. However, a lot remains to be learned about the effect of varying glycerol concentration and temperature on…
The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The…
Comments: 6 pages RevTeX, 6 Postscript figures. We review a statistical mechanics treatment of the stability of globular proteins based on a simple model Hamiltonian taking into account protein self interactions and protein-water…
The dynamics of hydrogen bonds among water molecules themselves and with the polar head groups (PHG) at a micellar surface have been investigated by long molecular dynamics simulations. The lifetime of the hydrogen bond between a PHG and a…
The notion of mean temperature is crucial for a number of fields including climate science, fluid dynamics and biophysics. However, so far its correct thermodynamic foundation is lacking or even believed to be impossible. A physically…
Dielectric loss spectra covering 13 decades in frequency were collected for 2-ethyl-1-hexanol, a monohydroxy alcohol that exhibits a prominent Debye-like relaxation, typical for several classes of hydrogen-bonded liquids. The thermal…
Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 molar %, from room temperature down to 230 K. Molecular dynamics…
Molecules with an excess number of hydrogen-bonding partners play a crucial role in fundamental chemical processes, ranging from the anomalous diffusion in supercooled water to the transport of aqueous proton defects and the ordering of…
A basic model of hydrogen bonds related to $\rm{H}_2\rm{O}$, which is adapted from the Jaynes--Cummings model, is suggested, and its different dynamic features are studied theoretically. In this model, the making and breaking of hydrogen…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…