--- trunk/scienceIcei/iceiPaper.tex 2004/12/09 16:22:42 1871 +++ trunk/scienceIcei/iceiPaper.tex 2004/12/09 20:23:48 1872 @@ -1,6 +1,5 @@ %\documentclass[prb,aps,twocolumn,tabularx]{revtex4} \documentclass[11pt]{article} -%\documentclass[11pt]{article} \usepackage{endfloat} \usepackage{amsmath} \usepackage{epsf} @@ -127,13 +126,14 @@ involving SPC/E, TIP4P, and TIP5P due to its enhanced common water models (TIP3P, TIP4P, TIP5P, and SPC/E) and a reaction field parametrized single point dipole water model (SSD/RF). The extruded variant, Ice-{\it i}$^\prime$, was used in calculations -involving SPC/E, TIP4P, and TIP5P due to its enhanced stability with -these models. There is typically a small distortion of proton ordered -Ice-{\it i}$^\prime$ that converts the normally square tetramer into a -rhombus with alternating approximately 85 and 95 degree angles. The -degree of this distortion is model dependent and significant enough to -split the tetramer diagonal location peak in the radial distribution -function. +involving SPC/E, TIP4P, and TIP5P. These models exhibit enhanced +stability with Ice-{\it i}$^\prime$ because of their more +tetrahedrally arranged internal charge distributions. Additionally, +there is often a small distortion of proton ordered Ice-{\it +i}$^\prime$ that converts the normally square tetramer into a rhombus +with alternating approximately 85 and 95 degree angles. The degree of +this distortion is model dependent and significant enough to split the +tetramer diagonal location peak in the radial distribution function. Thermodynamic integration was utilized to calculate the free energies of the listed water models at various state points using a modified @@ -141,7 +141,7 @@ is then integrated in order to determine the free ener This calculation method involves a sequence of simulations during which the system of interest is converted into a reference system for which the free energy is known analytically. This transformation path -is then integrated in order to determine the free energy difference +is then integrated, in order to determine the free energy difference between the two states: \begin{equation} \Delta A = \int_0^1\left\langle\frac{\partial V(\lambda @@ -281,8 +281,8 @@ so much that they often overlap within error, indicati each of the polymorphs studied assumes the role of the preferred polymorph under different cutoff conditions. The inclusion of the Ewald correction flattens and narrows the sequences of free energies -so much that they often overlap within error, indicating that other -conditions, such as cell volume in microcanonical simulations, can +such that they often overlap within error, indicating that other +conditions, such as the density in fixed volume simulations, can influence the chosen polymorph upon crystallization. So what is the preferred solid polymorph for simulated water? The