摘要翻译:
以一个单参数情况为例,我们证明了多参数模拟可以精确估计偏序冰的剩余组合熵。对于所考虑的情况,对一个(近似)解析公式的修正是很小的,从未超过0.5%。该方法还允许计算许多其他系统的组合熵。
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英文标题:
《Numerical calculation of the combinatorial entropy of partially ordered
ice》
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作者:
Bernd A. Berg and Wei Yang
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最新提交年份:
2007
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分类信息:
一级分类:Physics 物理学
二级分类:Statistical Mechanics 统计力学
分类描述:Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变,热力学,场论,非平衡现象,重整化群和标度,可积模型,湍流
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一级分类:Physics 物理学
二级分类:Materials Science 材料科学
分类描述:Techniques, synthesis, characterization, structure. Structural phase transitions, mechanical properties, phonons. Defects, adsorbates, interfaces
技术,合成,表征,结构。结构相变,力学性质,声子。缺陷,吸附质,界面
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一级分类:Physics 物理学
二级分类:Chemical Physics 化学物理学
分类描述:Experimental, computational, and theoretical physics of atoms, molecules, and clusters - Classical and quantum description of states, processes, and dynamics; spectroscopy, electronic structure, conformations, reactions, interactions, and phases. Chemical thermodynamics. Disperse systems. High pressure chemistry. Solid state chemistry. Surface and interface chemistry.
原子、分子和团簇的实验、计算和理论物理-状态、过程和动力学的经典和量子描述;光谱学,电子结构,构象,反应,相互作用和相。化学热力学。分散系统。高压化学。固态化学。表面和界面化学。
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英文摘要:
Using a one-parameter case as an example, we demonstrate that multicanonical simulations allow for accurate estimates of the residual combinatorial entropy of partially ordered ice. For the considered case corrections to an (approximate) analytical formula are found to be small, never exceeding 0.5%. The method allows one as well to calculate combinatorial entropies for many other systems.
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PDF链接:
https://arxiv.org/pdf/707.1725