HEAT CAPACITIES AND THERMODYNAMIC PROPERTIES OF GLOBULAR MOLECULES. VI. SUCCINONITRILE<sup>1</sup>

Wulff, Claus A.; Westrum, Edgar F.

doi:10.1021/j100805a028

Cited by 73 publications

(33 citation statements)

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“…Wulff and Westrum measured the thermodynamic properties of succinonitrile to high precision from near zero to 350 K. 20 Preliminary experiments revealed that liquid succinonitrile can be supercooled several degrees below its equilibrium freezing temperature.…”

Section: Specimen Preparationmentioning

confidence: 99%

“…Such a plot indicates that the liquidus temperature of the ultrapure specimen was within 1 mdeg of the triple point of pure succinonitrile, which we deduce to be 331.24 ± 0.03 K. This result is somewhat higher than the value 331.19 ± 0.02 K given by Wulff and Westrum. 20 Application of the well-known thermodynamic formula for the depression of the melting point, in conjunction with the liqUidus temperatures and the triple point determination for pure succinonitrile yields the following estimates for the purity (in mole percent) of each specimen that we prepared: a) low purity, 99 pct; b) medium purity, 99.93 pct; c) high purity, 99.99 pct; d) ultra-high purity, 99.9995 pct.…”

Section: Specimen Preparationmentioning

confidence: 99%

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Dendritic growth-A test of theory

1976

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Steady-state theories of dendritic solidification are reviewed, and three nonisothermal theories, expressed as simple power laws, are chosen for experimental verification. Specifically, the axial growth rate, V, of a freely growing dendrite can be expressed as V ={3GAIJn, where n and {3 are the exponent and prefactor derived from each theory, G is a lumped material parameter, and AIJ is the supercooling. Succinonitrile, a low entropy-of-fusion plastic crystal, was prepared in several states of purity as the test system, and dendritic growth was studied both in the usual manner in long tubes, and in a novel apparatus in which the conditions for "free" dendritic growth were attained. Kinetic measurements show that only when "free" growth conditions obtain are the data reconcilable with current theory in the form discussed above. In particular, we show that n = 2.6, in agreement with the theories of Nash and Glicksman and that of Trivedi; however, the prefactors {3 of those theories do not agree with the value determined for succinonitrile, which is the only substance for which G is known accurately. Tip radius measurements, taken over a relatively narrow range of supercooling, when combined with the growth rate data prove that the Peclet number-supercooling relationship derived for each of the three nonisothermal steady-state theories all agree with experiment. This curious agreement, along with the inability to "decompose" the Peclet numbers into acceptable velocity-supercooling and tip radius-supercooling relationships is explained on the basis of the limitations imposed by the steady-state assumption itself. Directions for future theoretical and experimental investigation are discussed in the light of the findings presented.

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Section: Specimen Preparationmentioning

confidence: 99%

Section: Specimen Preparationmentioning

confidence: 99%

Dendritic growth-A test of theory

1976

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“…39 Using these values, C T for SCN is found to be 0.33± 0.03 from the results of Maraşli et al 30 and 0.38± 0.02 from the results of Schaefer et al 29 The six-site model for succinonitrile gives 1.0108± 0.0008 g cm −3 for the equilibrium crystal density and a latent heat of 3.11± 0.19 kJ mol −1 , which results in a C T of 0.35± 0.02. So the value of the Turnbull coefficient from the simulation is in agreement ͑within the error bars͒ with both experimental measurements, as well as being close to Turnbull's predictions for semimetals and water ͑0.32͒.…”

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confidence: 99%

Calculation of the crystal-melt interfacial free energy of succinonitrile from molecular simulation

Feng

Laird

2006

The Journal of Chemical Physics

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The crystal-metal interfacial free energy for a six-site model of succinonitrile ͓N w C-͑CH 2 ͒ 2 -C w N͔ has been calculated using molecular-dynamics simulation from the power spectrum of capillary fluctuations in interface position. The orientationally averaged magnitude of the interfacial free energy is determined to be ͑7.0± 0.4͒ ϫ 10 −3 J m −2 . This value is in agreement ͑within the error bars͒ with the experimental value ͓͑7.9± 0.8͒ ϫ 10 −3 J m −2 ͔ of Maraşli et al. ͓J. Cryst. Growth 247, 613 ͑2003͔͒, but is about 20% lower than the earlier experimental value ͓͑8.9± 0.5͒ ϫ 10 −3 J m −2 ͔ obtained by Schaefer et al. ͓Philos. Mag. 32, 725 ͑1975͔͒. In agreement with the experiment, the calculated anisotropy of the interfacial free energy of this body-centered-cubic material is small. In addition, the Turnbull coefficient from our simulation is also in agreement with the experiment. This work demonstrates that the capillary fluctuation method of Hoyt et al. ͓Phys. Rev. Lett. 86, 5530 ͑2001͔͒ can be successfully applied to determine the crystal-melt interfacial free energy of molecular materials.

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“…[9][10][11][12][13][14][15][16][17] Transformation reactions and thermochemical properties of pure SCN are listed in Table 2. All these experimental data are in good agreement with each other.…”

Section: Pure Scnmentioning

confidence: 99%

“…Given that the adiabatic method is the most precise, preference was given to the data reported by Wulff and Westrum. [9] …”

Section: Pure Scnmentioning

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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HEAT CAPACITIES AND THERMODYNAMIC PROPERTIES OF GLOBULAR MOLECULES. VI. SUCCINONITRILE¹

Cited by 73 publications

References 0 publications

Dendritic growth-A test of theory

Dendritic growth-A test of theory

Calculation of the crystal-melt interfacial free energy of succinonitrile from molecular simulation

Thermodynamic Modeling of the Succinonitrile-Water System

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HEAT CAPACITIES AND THERMODYNAMIC PROPERTIES OF GLOBULAR MOLECULES. VI. SUCCINONITRILE1

Cited by 73 publications

References 0 publications

Dendritic growth-A test of theory

Dendritic growth-A test of theory

Calculation of the crystal-melt interfacial free energy of succinonitrile from molecular simulation

Thermodynamic Modeling of the Succinonitrile-Water System

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HEAT CAPACITIES AND THERMODYNAMIC PROPERTIES OF GLOBULAR MOLECULES. VI. SUCCINONITRILE¹