Residual entropy of ordinary ice from multicanonical simulations
Residual entropy of ordinary ice from multicanonical simulations
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DOI：
10.1103/physrevb.75.092202
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发表时间：
2007-03-01
影响因子：
3.7
通讯作者：
Okamoto, Yuko
中科院分区：
文献类型：
--
作者：
Berg, Bernd A.;Muguruma, Chizuru;Okamoto, Yuko
我们在三维六角晶格上引入了两个简单的近邻相互作用模型。每个模型都允许人们通过多峰模拟来计算冰I(普通冰)的残余熵。这给出了对Pauling[J.Am]导出的残差熵的修正化学。SoC。57,2680(1935)]。我们的估计被发现不到Nagle[J.Math]的分析近似值的0.1%。太棒了。7,1484(1966)]，这是对Pauling结果的改进。我们认为这是对实验者的挑战，以改进Giauque和Stout在1936年进行的测量的准确性[J.Am化学。SoC。58,1144(1936)]大约一个数量级，这将使人们能够毫不含糊地确定对鲍林价值的修正。将我们的方法转移到其他晶体系统是很简单的。
We introduce two simple models with nearest-neighbor interactions on three-dimensional hexagonal lattices. Each model allows one to calculate the residual entropy of ice I (ordinary ice) by means of multicanonical simulations. This gives the correction to the residual entropy derived by Pauling [J. Am. Chem. Soc. 57, 2680 (1935)]. Our estimate is found to be within less than 0.1% of an analytical approximation by Nagle [J. Math. Phys. 7, 1484 (1966)], which is an improvement of Pauling's result. We pose it as a challenge to experimentalists to improve on the accuracy of a 1936 measurement by Giauque and Stout [J. Am. Chem. Soc. 58, 1144 (1936)] by about one order of magnitude, which would allow one to identify corrections to Pauling's value unambiguously. It is straightforward to transfer our methods to other crystal systems.