A simulation study of water property changes using geometrical alteration in SPC/E<xref rid="cpb_27_8_083103fn1" ref-type="fn">*</xref><fn id="cpb_27_8_083103fn1"><label>*</label><p>Project supported by the National Natural Science Foundation of China (Grant Nos. 11635003, 11025524, and 11161130520), the National Basic Research Program of China (Grant No. 2010CB832903), and the European Commission’s 7th Framework Programme (Fp7-PEOPLE-2010-IRSES) (Grant Agreement Project No. 269131).</p></fn>

A simulation study of water property changes using geometrical alteration in SPC/E**

Project supported by the National Natural Science Foundation of China (Grant Nos. 11635003, 11025524, and 11161130520), the National Basic Research Program of China (Grant No. 2010CB832903), and the European Commission’s 7th Framework Programme (Fp7-PEOPLE-2010-IRSES) (Grant Agreement Project No. 269131).

Li Ming-Ru^{1, 2}, Zhang Nan^{1, 2}, Zhang Feng-Shou^{1, 2, 3, †}

(color online) Average reduced density gradient (RDG) and thermal fluctuation index (TFI) figures of different O–H length and H–O–H angle water models, where panels (a) and (c) correspond to aRDG, (b) and (d) correspond to TFI, respectively. Both aRDG and TFI isovalue are 0.25, using Multiwfn software default parameters. For aRDG, the color depth, in blue, represents the electrostatic interaction or H-bonding strength in the corresponding region. Similarly, the deeper red color represents the more intensive steric effect. Green indicates a low electron density region, corresponding to vdW interaction. For TFI, more blue (red) means TFI is smaller (larger), and thus the weak interaction in the corresponding region is more stable (unstable).