• Dr. Jayant Balwant Patwardhan

Molecular dynamics simulations with independent thermostats for translation and rotational temperatures were used to investigate the implications of these degrees of freedom on the hydration of the ions. Our goal in this study was to determine how different charge distributions in water models affect how they react to an increase in rotational temperature. Increasing the rotational temperature, TR, significantly breaks hydrogen bonds, according to the data. When the translational temperature, TT, is elevated, this is not the case, at least not to this amount. With an increase in TR, the likelihood of finding an empty spherical cavity (no water molecule present) of a given size significantly drops, although this only moderately impacts the free energy of the hydrophobe insertion at higher temperatures, a rise in TR increases extra internal energy proportionately, but an increase in TT has a considerably lesser effect.

Water models, Degrees of freedom, Magnitude, Hydrogen, Molecules

"ANALYSING THE STRUCTURE OF WATER AT A FIXED DENSITY USING TRANSLATIONAL AND ROTATIONAL DEGREES OF FREEDOM", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.3, Issue 3, page no.723-731, March-2016, Available :http://www.jetir.org/papers/JETIR1701799.pdf

"ANALYSING THE STRUCTURE OF WATER AT A FIXED DENSITY USING TRANSLATIONAL AND ROTATIONAL DEGREES OF FREEDOM", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.3, Issue 3, page no. pp723-731, March-2016, Available at : http://www.jetir.org/papers/JETIR1701799.pdf