Second critical point in two realistic models of water

doi:10.1126/science.abb9796

GSTDTAP > 气候变化

DOI	10.1126/science.abb9796
	Second critical point in two realistic models of water
	Pablo G. Debenedetti; Francesco Sciortino; Gül H. Zerze
	2020-07-17
发表期刊	Science
出版年	2020
英文摘要	Despite a broad range of experimental observations that indirectly point out the possible existence of a liquid-liquid phase transition in deeply supercooled water, no unambiguous experiment has shown this yet. The challenges of performing experiments under such conditions are associated with the inevitable rapid crystallization of the metastable liquid state, and therefore computational simulations become a crucial alternative. Using two accurate classical models of water and long (more than 40 microseconds) isobaricisothermal molecular dynamics simulations, Debenedetti et al. provide strong computational evidence of the presence of a second metastable liquid-liquid critical point in the deeply supercooled region that has critical behavior consistent with the three-dimensional Ising universality class. Science this issue p. [289][1] The hypothesis that water has a second critical point at deeply supercooled conditions was formulated to provide a thermodynamically consistent interpretation of numerous experimental observations. A large body of work has been devoted to verifying or falsifying this hypothesis, but no unambiguous experimental proof has yet been found. Here, we use histogram reweighting and large-system scattering calculations to investigate computationally two molecular models of water, TIP4P/2005 and TIP4P/Ice, widely regarded to be among the most accurate classical force fields for this substance. We show that both models have a metastable liquid-liquid critical point at deeply supercooled conditions and that this critical point is consistent with the three-dimensional Ising universality class. [1]: /lookup/doi/10.1126/science.abb9796
领域	气候变化 ; 资源环境
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文献类型	期刊论文
条目标识符	http://119.78.100.173/C666/handle/2XK7JSWQ/284347
专题	气候变化资源环境科学
推荐引用方式 GB/T 7714	Pablo G. Debenedetti,Francesco Sciortino,Gül H. Zerze. Second critical point in two realistic models of water[J]. Science,2020.
APA	Pablo G. Debenedetti,Francesco Sciortino,&Gül H. Zerze.(2020).Second critical point in two realistic models of water.Science.
MLA	Pablo G. Debenedetti,et al."Second critical point in two realistic models of water".Science (2020).