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1.
In basin modelling the thermodynamics of a multicomponent multiphase fluid flux are computationally too expensive when derived from an equation of state and the Gibbs equality constraints. In this article we present a novel implicit molar mass formulation technique using binary mixture thermodynamics. The two proposed solution methods, with and without cross derivative terms between components, are based on a preconditioned Newton‐GMRES scheme for each time‐step with analytical computation of the derivatives. These new algorithms reduce significantly the numerical effort for the computation of the molar masses, and we illustrate the behavior of these methods with numerical computations. Copyright © 2004 John Wiley & Sons Ltd. 相似文献
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L. A. Utracki 《Journal of Polymer Science.Polymer Physics》2004,42(15):2909-2915
The Simha and Somcynsky (S–S) statistical thermodynamics theory was used to compute the solubility parameters as a function of temperature and pressure [δ = δ(T, P)], for a series of polymer melts. The characteristic scaling parameters required for this task, P*, T*, and V*, were extracted from the pressure–temperature–volume (PVT) data. To determine the potential polymer–polymer miscibility, the dependence of δ versus T (at ambient pressure) was computed for 17 polymers. Close proximity of the δ versus T curves for four miscible polymer pairs: PPE/PS, PS/PVME, and PC/PMMA signaled the usefulness of this approach. It is noteworthy, that the tabulated solubility parameters (derived from the solution data under ambient conditions) propounded the immiscibility of the PVC/PVAc pair. The computed values of δ also suggested miscibility for polymer pairs of unknown miscibility, namely PPE/PVC, PPE/PVAc, and PET/PSF. In recognizing the limitations of the solubility parameter approach (the omission of several thermodynamic contributions), these preliminary results are auspicious because they indicate a new route for estimating the miscibility of any polymeric material at a given temperature and pressure. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 2909–2915, 2004 相似文献
4.
F. Rampf K. Binder W. Paul 《Journal of polymer science. Part A, Polymer chemistry》2006,44(18):2542-2555
We present simulation results for the phase behavior of a single chain for a flexible lattice polymer model using the Wang-Landau sampling idea. Applying this new algorithm to the problem of the homopolymer collapse allows us to investigate not only the high temperature coil–globule transition but also an ensuing crystallization at lower temperature. Performing a finite size scaling analysis on the two transitions, we show that they coincide for our model in the thermodynamic limit corresponding to a direct collapse of the random coil into the crystal without intermediate coil–globule transition. As a consequence, also the many chain phase diagram of this model can be predicted to consist only of gas and crystal phase in the limit of infinite chain length. This behavior is in agreement with findings on the phase behavior of hard-sphere systems with a relatively short-ranged attractive square well. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 2542–2555, 2006 相似文献
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比较两种超高交联聚苯乙烯吸附树脂NJ-8、AM-1与Amberlite XAD-4(以下简称XAD-4)对对硝基苯乙酮的静态吸附行为,根据吸附等温线研究了吸附热力学性质.在298~318K和研究的浓度范围内,NJ-8,AM-1、XAD-4对对硝基苯乙酮的吸附平衡数据符合Freundlich吸附等温方程.结果表明:吸附为放热过程,适当降低温度有利于吸附.计算了对硝基苯乙酮在NJ-8,AM-1、XAD-4树脂上的吸附焓变、自由能变,吸附熵变.对吸附行为作了合理的解释。 相似文献
7.
Enol and keto tautomers of methyl 3-oxo pentanoate could be separated on a HP-5 capillary column. The chromatographic peaks
were identified by examining characteristic mass ions arose from the corresponding enol and keto molecular ions. The study
showed that the area percentage of enol tautomer is a function of temperature of the column. Treating the column as a reactor,
the energy of activation for the on-column tautomerization could be extracted (35.1 kJ mol−1) by monitoring the loss of the enol tautomer, because the reaction is found to obey pseudo first-order kinetics. The enthalpy
and the entropy changes (ΔH = −3.98 kJ mol−1, ΔS = −7.89 J K−1mol−1) for the enol-to-keto reaction in the stationary phase were also obtained. 相似文献
8.
J. Šesták D. Sedmidubsky G. Moiseev 《Journal of Thermal Analysis and Calorimetry》1997,48(5):1105-1122
Thermochemical and thermodynamical properties of HTSC phases are reviewed for the Y-Ba-Cu-O system and also presented for the newly calculated Bi-Sr-Cu-O system stressing out stoichiometric and phenomenological viewpoints. Simulated data are listed for (H
298
o
-H
o
o
, phase transformation temperatures, standard entropies, standard enthalpies of formation, heat capacities in crystalline phase, etc. Pseudobinary phase diagrams are treated showing the effect of oxygen partial pressure particularly illustrated on the (Sr, Bi, Ba)-Cu-O system.The work was carried out under the project No. A 2010532 supported by the Grant Agency of Academy of Sciences of the Czech Republic and the grant No. 104/97/0589 financed by the Grant Agency of the Czech Republic. 相似文献
9.
Paul Ruelle Michel Buchmann Hô Nam-Tran Ulrich W. Kesselring 《Journal of computer-aided molecular design》1992,6(5):431-448
Summary The thermodynamics of mobile order is applied to predict the aqueous solubility of liquid and solid aliphatic and polycyclic aromatic hydrocarbons. The solubility values are mainly determined by the magnitude of the hydrophobic effect. However, contrary to the solubilities of the alkanes, the solubilities of polycyclic aromatic hydrocarbons in water predicted in absence of solute-solvent hydrogen (H) bonds are systematically too low. This shows the contribution of weak specific interactions between the OH groups and the electrons of the aromatic substances. According to the theory, these interactions are characterized by a stability bility constant Ko which can be derived from solubility data. At 25°C, this constant amounts to 80 cm3/mol, the order of magnitude of which can be explained by the competition of these intermolecular bonds with the rather weak self-association bonds in the secondary chains of water. 相似文献
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