Studies on the properties of ionic liquid EMIInCl4

This paper reports that an ionic liquid (IL) has been prepared by directly mixing InCl₃ and 1-methyl-3-ethylimidazolium chloride (EMIC) with molar ratio 1/1 under dry argon atmosphere. The densities, and surface tension of the pure IL were determined at temperature range of 293.15 to 343.15 ± 0.1 K. The volumetric properties and the properties of surface for ionic liquid based on group III were discussed by Glasser's theory and Yang's interstice model.     

Cellulose: the structure slowly unravels

This article attempts to bring together basic and complex information which has been gathered on cellulose structure, principally that of native cellulose, over the last few decades. Even though advances have been made in the field of crystallography, powder crystallography cannot yield a definitive cellulose structure and single crystal diffraction is not possible due to the lack of suitable crystals. Knowledge obtained on the biosynthesis of native cellulose and on the polymorphy of cellulose and its derivatives help our understanding of ultrastructure. Many inconsistencies between early crystallographic studies of native cellulose have been clarified by the discovery that two polymorphs (α and β) of cellulose I exist. Models of the possible ultrastructural arrangements within native cellulose have been put forward over the decades; with advancement in technology, computer simulations of small and large systems are being created to test the viability of these ultrastructural models. It is hoped that this review will aid in the understanding of the complexity and uncertainties that still exist in this subject. This revised version was published online in August 2006 with corrections to the Cover Date.     

Brønsted Acidity and Aluminum Substitution Characteristics of Si(nAi) Sites in Zeolites: A Theoretical MNDO Calculation

The Brønsted acidity of the various Si(nAl) sites present in zeolites is evaluated from proton binding energy and LUMO energy calculated by the semiempirical MNDO quantum chemical method. The two calculated energy values both exhibit a linear correlation with the existing ²⁹Si NMR chemical shift and the IR hydroxyl stretching frequency data. The inter-convertibility between different Si(nAl) sites during an alumination or dealumination process is also evaluated based on the calculated substitution energy. The results indicate that alumination processes are less favorable to occur in zeolites than dealumination processes and the latter is more likely to occur for Si(nAl) clusters that contain the maximum number of aluminum nearest neighbors.     

Optimizing control of simulated moving beds--linear isotherm

A new optimization based adaptive control strategy for simulated moving beds (SMBs) is proposed. A linearized reduced order model, which accounts for the periodic nature of the SMB process, is used for online optimization and control. The manipulated variables are the four inlet flow rates, the outputs are the raffinate and extract concentrations. Concentration measurements at the raffinate and extract outlets are used as the feedback information. The state estimate from the periodic Kalman filter is used for the prediction of the outlet concentrations over a chosen horizon. Predicted outlet concentrations are the basis for the calculation of the optimal input adjustments, which maximize the productivity and minimize the desorbent consumption subject to constraints on product purities. The realization of this concept is discussed and the implementation on a virtual eight column SMB platform is assessed, in the case of binary linear systems. For a whole series of typical plant disturbances it is shown that the proposed approach is effective in minimizing off-spec products and in achieving optimal SMB operation, also in the case where there are significant model uncertainties.     

非理想状态下的塔板理论模型

 在过程中 ,将流动相看成是由许多连续的塔板组成 ,每一塔板的高度与固定相塔板的高度相同。初始浓度的溶质被认为全部集中在流动相的第一塔板中 ;溶质在流动相和固定相之间动态分布。由于动力学因素的影响 ,当流动相流过一个塔板距离时 ,溶质不能够迅速地从固定相释放到流动相中 ,因此溶质在流动相和固定相中的分布浓度受到两个因素即反映系统热力学性质的分配系数P和反映系统动力学性质的释放概率因子α的影响。这一过程被认为是非理想状态下的过程。     

杯[6]芳烃-双金属卟啉仿P-450酶模型的研究Ⅳ.对异丙苯氧化的催化行为

研究了杯[6]芳烃-双金属卟啉在氧化异丙苯中的催化行为，结果表明杯[6]芳烃-双金属卟啉比之相应的金属卟啉具有更高的催化活性，并表现同样的选择性，生成苯乙酮和醇组份。此一结果同通常酞菁或其它如西弗碱大分子金属络合物催化下生成丙酮和酚不同。还考察了温度、轴向配体、催化剂用量及金属离子种类等对反应的影响，仔细地通过测定反应速度比较了反应的活性。     

A comparison of two algorithms for warping of analytical signals

The alignment of analytical signals is an important preprocessing step when further analysis (e.g. PCA) requires the same lengths of all of them. Two techniques for alignment of profiles, namely dynamic time warping (DTW) and correlation optimized warping (COW) were tested and compared. The attention was focused on chromatographic and spectroscopic profiles. Simulated and two sets of real data were studied in this study.     

Discrimination between ethanol inhibition models in a continuous alcoholic fermentation process using flocculating yeast

Discrimination between different rival models for describing the inhibitory effect of ethanol both on yeast growth and on fermentation was studied for a continuous process of alcoholic fermentation in a tower reactor with recycling of flocculating cells. Models tested include linear, parabolic, hyperbolic, exponential, and generalized nonlinear power-law types. The best expressions were identified under the criteria that all the kinetic parameters should assume acceptable values in a feasible range and should result in the best fit of the experimental data. The kinetic parameters were estimated from steady-state data of several sugar concentrations in feeding stream (S₀ = 160, 170, 180, 190, 200 g/L), constant dilution rate (D = 0.2 h^-1), recycle ratio (α = 13.6), and temperature (T = 30°C). The best model for the yeast growth was of power-law type, whereas for the product formation the best model was of linear type. These models were able to reproduce the trends of the process variables satisfactorily.     

Finite-size scaling for Potts models

Recently, Borgs and Kotecký developed a rigorous theory of finite-size effects near first-order phase transitions. Here we apply this theory to the ferromagneticq-state Potts model, which (forq large andd2) undergoes a first-order phase transition as the inverse temperature is varied. We prove a formula for the internal energy in a periodic cube of side lengthL which describes the rounding of the infinite-volume jumpE in terms of a hyperbolic tangent, and show that the position of the maximum of the specific heat is shifted by _m (L)=(Inq/E)L ^–d +O(L ^–2d ) with respect to the infinite-volume transition point _t . We also propose an alternative definition of the finite-volume transition temperature _t (L) which might be useful for numerical calculations because it differs only by exponentially small corrections from _t .     

Interface motion in a two-dimensional Ising model with a field

We determine by Monte Carlo simulations the width of an interface between the stable phase and the metastable phase in a two-dimensional Ising model with a magnetic field, in the case of nonconversed order parameter (Glauber dynamics). At zero temperature, the width increases ast with–1/3, as predicted by earlier theories. As temperature increases, the value of the effective exponent that we measure decreases toward the value 1/4, which is the value in the absence of magnetic field.