In this work, by means of molecular dynamics simulations, we consider the mass transport of a water cluster inside a single-walled carbon nanotube (SWNT) with a diameter of about 1.4 nm. The influence of the non-equilibrium thermal environment on the confined water cluster has been investigated by imposing a longitudinal temperature gradient on the SWNT. It is demonstrated that the water cluste...

The present study is aimed at a detailed analysis of supercritical water structure based on the combination of experimental vibrational spectra as well as molecular modeling calculations of isolated water clusters. We propose an equilibrium cluster composition model where supercritical water is considered as an ideal mixture of small water clusters (n=1-3) at the chemical equilibrium and the vi...

these are notes from introductory survey lectures given at the institute for studies in theoretical physics and mathematics (ipm), teheran, in 2008 and 2010. we present the definition and the fundamental properties of fomin-zelevinsky’s cluster algebras. then, we introduce quiver representations and show how they can be used to construct cluster variables, which are the canonical generators of ...

River Hindon is an important river catering the demand of highly populated rural and industrial cluster of western Uttar Pradesh, India. Water quality of river Hindon is deteriorating at an alarming rate due to various industrial, municipal and agricultural activities. The present study aimed at identifying the pollution sources and quantifying the degree to which these sources are responsible ...

These are notes from introductory survey lectures given at the Institute for Studies in Theoretical Physics and Mathematics (IPM), Teheran, in 2008 and 2010. We present the definition and the fundamental properties of Fomin-Zelevinsky’s cluster algebras. Then, we introduce quiver representations and show how they can be used to construct cluster variables, which are the canonical generator...

The surface affinity of the hydronium ion in water is investigated with umbrella sampling and classical molecular dynamics simulations, in which the system is described with the effective fragment potential (EFP). The solvated hydronium ion is also explored using second order perturbation theory for the hydronium ion and the empirical TIP5P potential for the waters. Umbrella sampling is used to...

this research, applied as a survey approach aimed at investigating farmers’ tendency and attitudes toward agricultural water management styles (wmss). therefore, using cochran’s formula and simple random sampling, 244 farmers were selected in doroudzan region, iran. the data were acquired by face-to-face structural interviews and as well through a questionnaire that consisted of closed and open...

the present study has been conducted to determine the surface water quality of urban area in savar, dhaka, bangladesh by determining some water quality parameters (transparency, temperature, ph, ec, eh, do, tss, tds, ts, bod5, cod, toc, cl-, br-, so4-2, no3-, no2-, po4-3, tp, hco3- and total alkalinity) as well as the status of phytoplankton’s community in the water from two lakes (tiger lake a...

The water structure has been analyzed for a model of the protein crambin refined against 0.945-A x-ray diffraction data. Crystals contain 32% solvent by volume, and 77% of the solvent molecules have been located-i.e., 2 ethanol molecules and 64 water molecules with 10-14 alternate positions. Many water oxygen atoms found form chains between polar groups on the surface of the protein. However, a...

We have carried out ab initio molecular-dynamics studies on hydroperoxyl water clusters. Our studies are complemented by optimization, frequency, and excited-state calculations. The three main results we obtained are (a) the dynamically averaged energy gap between the highest-occupied molecular orbital and the lowest-unoccupied molecular orbital monotonically decreases as the number of water mo...