Validation and application of orientational order-based TMD prediction

Young In Jhon, Kyoung Tai No

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Through our recent examination of four famous water models, we hypothesized that there should be common features of orientational order universally at the temperature for maximum density (TMD) of 1 g/cm3 whatever reasonable water model used. However, it was derived empirically rather than theoretically and it demands more severe tests eagerly to be a common law. In the present work, we tested two additional water models, TIP4P-2005 and TIP5P-Ew models developed recently. From this, we found the consistent common features of orientational order around reported values of TMD again. To demonstrate simple yet effective predictability of an unknown TMD for a certain water model using the method derived from our hypothesis, simulations of our method were carried out at several temperatures with intervals of 20 °C for TIP4P-ice model. In spite of its much less computational cost and temperature range that was chosen arbitrarily, TMD was predicted correctly with resolution of 20 °C at least. We propose that our method offers a useful guideline for TMD by narrowing down the choice of TMD candidates without heavy computational efforts, at least for point-charge water models.

Original languageEnglish
Pages (from-to)201-204
Number of pages4
JournalFluid Phase Equilibria
Volume289
Issue number2
DOIs
Publication statusPublished - 2010 Mar 15

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predictions
Water
Temperature
temperature
water
Ice
ice
examination
costs
intervals
Costs
simulation

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Validation and application of orientational order-based TMD prediction",
abstract = "Through our recent examination of four famous water models, we hypothesized that there should be common features of orientational order universally at the temperature for maximum density (TMD) of 1 g/cm3 whatever reasonable water model used. However, it was derived empirically rather than theoretically and it demands more severe tests eagerly to be a common law. In the present work, we tested two additional water models, TIP4P-2005 and TIP5P-Ew models developed recently. From this, we found the consistent common features of orientational order around reported values of TMD again. To demonstrate simple yet effective predictability of an unknown TMD for a certain water model using the method derived from our hypothesis, simulations of our method were carried out at several temperatures with intervals of 20 °C for TIP4P-ice model. In spite of its much less computational cost and temperature range that was chosen arbitrarily, TMD was predicted correctly with resolution of 20 °C at least. We propose that our method offers a useful guideline for TMD by narrowing down the choice of TMD candidates without heavy computational efforts, at least for point-charge water models.",
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Validation and application of orientational order-based TMD prediction. / Jhon, Young In; No, Kyoung Tai.

In: Fluid Phase Equilibria, Vol. 289, No. 2, 15.03.2010, p. 201-204.

Research output: Contribution to journalArticle

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