THEORETICAL DETECTION OF A HDA-LDA LIQUID-LIQUID TRANSITION PHASE FOR WATER USING MOLECULAR SIMULATION

THEORETICAL DETECTION OF A HDA-LDA LIQUID-LIQUID TRANSITION PHASE FOR WATER USING MOLECULAR SIMULATION

ROMEIRO, R. R.; FILHO , P. A. P.

Pôster:

Recent work concerning liquid-phase water simulation and theorysuggests that some anomalies observed may be related to a transition between twoliquid states, the so called HDA-LDA transition. For example, the density maximum at 4°C and the minimum in the isothermal compressibility at 46 °C are believed to be due tothe existence of this phase transition. In this paper we will present the results ofmolecular simulations using the TIP4P model for water at very low temperatures andhigh pressures. In those simulations we were able to obtain a liquid phase transitionthat can be identified through a change in density. An increase in the coordinationnumber, a discontinuity in water density and a change in the radial distribution functionas a function of temperature were observed. 

Recent work concerning liquid-phase water simulation and theorysuggests that some anomalies observed may be related to a transition between twoliquid states, the so called HDA-LDA transition. For example, the density maximum at 4°C and the minimum in the isothermal compressibility at 46 °C are believed to be due tothe existence of this phase transition. In this paper we will present the results ofmolecular simulations using the TIP4P model for water at very low temperatures andhigh pressures. In those simulations we were able to obtain a liquid phase transitionthat can be identified through a change in density. An increase in the coordinationnumber, a discontinuity in water density and a change in the radial distribution functionas a function of temperature were observed. 

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DOI: 10.5151/cobeq2018-PT.0713

Referências bibliográficas

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Como citar:

ROMEIRO, R. R.; FILHO , P. A. P.; "THEORETICAL DETECTION OF A HDA-LDA LIQUID-LIQUID TRANSITION PHASE FOR WATER USING MOLECULAR SIMULATION", p-2687-2690. In: . São Paulo: Blucher, 2018.
ISSN 23591757, DOI 10.5151/cobeq2018-PT.0713