Non-ideality near the monotectic composition of a miscibility-gap type system: succinonitrile-water

Frazier, Donald O.; Facemire, B. R.

doi:10.1016/0040-6031(89)85150-0

Cited by 6 publications

(1 citation statement)

References 13 publications

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“…Succinonitrile-water (SCN-H 2 O) system is one of the transparent alloys and has received considerable attention. [1][2][3][4][5] The temperature versus composition phase diagram is an important tool for understanding and identifying the solidification morphologies in metallurgical studies. Although experimental work on the phase diagram of the SCN-H 2 O system has been conducted by Schreinemakers [6] and by Smith et al, [7] no work is available on the thermodynamic modeling of this system in the literature.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic Modeling of the Succinonitrile-Water System

Zhang

Liu

Han

2008

J Phs Eqil and Diff

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Succinonitrile-water (SCN-H 2 O) system is a widely used transparent metallic alloy system due to its analog solidification behavior to metals. In the present work, Gibbs energy of pure succinonitrile was derived utilizing temperature as well as enthalpy of transformations, and temperature dependencies of heat capacity available in the literature. The phase diagram for the binary SCN-H 2 O system was assessed via the CALPHAD approach using phase equilibrium data available in the literature. Self-consistent thermodynamic parameters were obtained. A good agreement between the experimental and calculated data for the phase diagram has been achieved. The present work contributes to the development of the thermodynamic database of the SCN-H 2 O system that can be incorporated into thermodynamic and kinetic codes for computational simulations.

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Section: Introductionmentioning

confidence: 99%

Thermodynamic Modeling of the Succinonitrile-Water System

Zhang

Liu

Han

2008

J Phs Eqil and Diff

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Theoretical investigation of the hydration properties for the trans and gauche rotamers of succinonitrile

Walker¹,

Bhatia

Hall

1990

Int J of Quantum Chemistry

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Ab initio SCF calculations were performed on the trans and gauche rotamers of succinonitrile (SN) and on the monohydrated rotamers to determine the most probable hydration site(s) of water with SN and the relative strengths of these interactions and to examine the effect of one water molecule on the relative stability of the rotamers. MOPAC was used to determine the location of water on the rotamers of SN; the geometries of the hydrated rotamers were then optimized at the HF/4-31G level followed by single-point calculations at the ~/ 6 -3 1~ and ~/ 6 -3 1 0 * levels. The results show that trans SN is more stable than is gauche SN by 1.2 kcal/mol (at the ~~/ 4 -3 1~level with zero-point energy corrections) and 0.8 kcal/mol (at the ~/ 6 -3 1~* level, excluding zero-point energy corrections). The hydrogen bond formed between the methylene hydrogen of trans SN and the oxygen of water is more stable than is the hydrogen bond formed between the nitrogen of SN, and the hydrogen of water by 0.63 kcal/mol. The most stable hydrogen-bonding interaction for the gauche rotamer occurs for the methylene -OH2 hydrogen-bonding interaction, which also has the largest hydration energy (AE = -4.39 kcal/mol), but it is less stable than is the most stable trans hydrogen-bonding interaction (SN, -OHz) by 0.63 kcal/mol. Our results suggest that the trans rotamer of SN should associate with more water molecules than should the gauche. The relative rotamer stability between the trans and gauche rotamers of SN decreases by 0.2 kcal/mol (at the ~/ 6 -3 1 0 * level) when water is hydrogen bonded to the methylene group of SN. A mechanism is also proposed to explain the phase-separation behavior of this system.

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