Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory

Molecular dynamics simulations are adopted to calculate the equation of state characteristic parameters P*, rho*, and T* of isotactic polypropylene (iPP) and poly(ethylene-co-octene) (PEOC), which can be further used in the Sanchez-Lacombe lattice fluid theory (SLLFT) to describe the respective physical properties. The calculated T* is a function of the temperature, which was also found in the literature. To solve this problem, we propose a Boltzmann fitting of the data and obtain T* at the high-temperature limit. With these characteristic parameters, the pressure-volume-temperature (PVT) data of iPP and PEOC are predicted by the SLLFT equation of state. To justify the correctness of our results, we also obtain the PVT data for iPP and PEOC by experiments. Good agreement is found between the two sets of data. By integrating the Euler-Lagrange equation and the Cahn-Hilliard relation, we predict the density profiles and the surface tensions for iPP and PEOC, respectively. Furthermore, a recursive method is proposed to obtain the characteristic interaction energy parameter between iPP and PEOC. This method, which does not require fitting to the experimental phase equilibrium data, suggests an alternative way to predict the phase diagrams that are not easily obtained in experiments.

The relation between formal potential and structure of indophenols and molecular mechnism of electrooxidation

The molecular structural parameters of indophenol and its derivatives were calculated by semi-empirical molecular orbital quantum chemical method,The relation between molecular structural parameters and formal potentials was analyzed by principal factor analysis and multiple Linear regression method. It was found that the formal potential of indophenols has a good relation with two-center electron exchange energy, E-ex (2), resonance energy of O-C bond, E-ex (C-1-O), and molecular ionization potential, I-p, among 19 moleclular structural parameters. The regression equation is E-0' = 1. 47 x 10 (-3) E-ex (two) - 5. 74 x 10 (-2) E-ex (C-1 - O) - 1. 41 x 10 (-2) I-p with RC = 0. 9999 and SD = 0. 00424. It was confirmed by the relation between structure parameters and formal potentials, and the thermodynamic stability of its intermediate products that the H (+) ionization is prior to the electron transfer step in the oxidation mechanism.

The glass transition temperatures of PS/PPO blends: Couchman volume-based equation and its verification

The glass transition temperatures (T-g) of PS/PPO blends with different compositions were studied under various pressures by means of a PVT-100 analyzer. A general relation of T-g and pressure of the PS/PPO system was deduced by fitting the experimental T-g's. Couchman volume-based equation was testified with the aid of those data. It was found that the experimental T-g's do not obey the Couchman equation of glass transition temperature based on thermodynamic theory. According to our studies, the major reason of the deviation is caused by the neglect of DeltaV(mix). (C) 2001 Published by Elsevier Science Ltd.

EQUATION OF STATE FOR POLYMER SOLIDS

A new equation of state for polymer solids is given by P = B0/4 98[(V0/V)7.14 - (V0/V)2.16 + T/T0] comparison of the equation of state with experimental data is made for six kinds of polymers at different temperatures and pressures. The results obtained shown that the equation is suitable to describe the compression behavior of solid polymers in the region without transition.

A NEW ISOTHERMAL EQUATION OF STATE FOR POLYMERS

A new isothermal equation of state for polymers in the solid and the liquid is given by P = B(T, 0)/(n - m){[V(T, 0)/V(T, P)]n + 1 - [V(T, 0)/V(T, P)]m + 1} where n = 6.14 and m = 1.16 are general constant's for polymer systems. Comparison of the equation with experimental data is made for six polymers at different temperatures and pressures. The results predict that the equation of state describes the isothermal compression behaviour of polymers in the glass and the melt states, except at the transition temperature.

DETERMINATION OF THE MARK-HOUWINK EQUATION FOR CHITOSANS WITH DIFFERENT DEGREES OF DEACETYLATION

The values of k and alpha in the Mark-Houwink equation have been determined for chitosans with different degrees of deacetylation (DD) (69, 84, 91 and 100% respectively), in 0.2 M CH3COOH/0.1 M CH3COONa aqueous solution at 30-degrees-C by the light scattering method. It was shown that the values of alpha-decreased from 1.12 to 0.81 and the values of k increased from 0.104 x 10(-3) to 16.80 x 10(-3) ml/g, when the DD varied from 69 to 100%. This is due to a reduction of rigidity of the molecular chain and an increase of the electrostatic repulsion force of the ionic groups along the polyelectrolyte chain in chitosan solution, when the DD of chitosan increases gradually.

Modification to the Hardisty equation, regarding the relationship between sediment transport rate and particle size

Bagnold-type bed-load equations are widely used for the determination of sediment transport rate in marine environments. The accuracy of these equations depends upon the definition of the coefficient k(1) in the equations, which is a function of particle size. Hardisty (1983) has attempted to establish the relationship between k(1) and particle size, but there is an error in his analytical result. Our reanalysis of the original flume data results in new formulae for the coefficient. Furthermore, we found that the k(1) values should be derived using u(1) and u(1cr) data; the use of the vertical mean velocity in flumes to replace u(1) will lead to considerably higher k(1) values and overestimation of sediment transport rates.

The nonlinear evolution equation on the shallow water wave

Based on the variation principle, the nonlinear evolution model for the shallow water waves is established. The research shows the Duffing equation can be introduced to the evolution model of water wave with time.

Asymptotic periodicity of the Volterra equation with infinite delay

For some species, hereditary factors have great effects on their population evolution, which can be described by the well-known Volterra model. A model developed is investigated in this article, considering the seasonal variation of the environment, where the diffusive effect of the population is also considered. The main approaches employed here are the upper-lower solution method and the monotone iteration technique. The results show that whether the species dies out or not depends on the relations among the birth rate, the death rate, the competition rate, the diffusivity and the hereditary effects. The evolution of the population may show asymptotic periodicity, provided a certain condition is satisfied for the above factors. (c) 2006 Elsevier Ltd. All rights reserved.

Asymptotic weighted-periodicity of the impulsive parabolic equation with time delay

The main aim of this paper is to investigate the effects of the impulse and time delay on a type of parabolic equations. In view of the characteristics of the equation, a particular iteration scheme is adopted. The results show that Under certain conditions on the coefficients of the equation and the impulse, the solution oscillates in a particular manner-called "asymptotic weighted-periodicity".

Traveling wave front for the Fisher equation on an infinite band region

Instead of discussing the existence of a one-dimensional traveling wave front solution which connects two constant steady states, the present work deals with the case connecting a constant and a nonhomogeneous steady state on an infinite band region. The corresponding model is the well-known Fisher equation with variational coefficient and Dirichlet boundary condition. (c) 2006 Elsevier Ltd. All rights reserved.