Hydrogen bonding networks controllable by the substitution position of tetrathiafulvalene on the pyridine ring

Because of the effect of pyridine on the substituent position on the TTF group, TTF derivatives exhibit different assembly structures at the interface, which will be of great significance to the construction of functional nanostructures from the molecular design point of view.     

Swelling and network parameters of crosslinked thermoreversible hydrogels of poly(N-ethylacrylamide)

Samples of Poly(N-ethylacrylamide) (PEA) have been synthesized by free radical polymerization in water using N,N′-methylene bis-acrylamide (BIS) as crosslinker. Hydrogels obtained by swelling them in water, 15 wt% KCl and 1 wt% sodium dodecyl sulphate (SDS) were examined by gravimetric, dimensional and compression-strain measurements to afford values of swelling ratio, polymer-solvent interaction parameters, elastic moduli and effective crosslinking density ν_e. Crosslinking inefficiency is evidenced by the low value (0.23) of ν_e relative to the theoretical crosslinking density ν_t based on the content of BIS in the synthesis. A small but finite extrapolated value of ν_e at ν_t = 0 is indicative of hydrophobic physical interactions. In water at 298 K increasing the content of BIS leads to a decrease in swelling and increases in values of elastic moduli and polymer-water interaction parameter. At a fixed content of BIS the values of ν_e and the elastic moduli exhibit an unusual increase with temperature, the crosslinking thus being thermally reversible. It is proposed that this results from a balance between hydrophobic interaction and breakage of hydrophilic hydrogen bonding. Although KCl in the medium decreases the swelling compared with that in water, the opposite effect occurs on incorporation of SDS, which is assumed to confer some polyelectrolyte character to the PEA chains. The finding, that these two swelling media reduce the values of ν_e and elastic moduli cf the value in water, has not been resolved satisfactorily.     

应用反向传播神经网络预测化合物脑血分配系数

选用27种三维结构性质描述符对脑血分配系数预测建立神经网络模型.网络模型选用典型的适合函数逼近的两层结构神经网络对脑血分配系数(lgBB,BB为脑血浓度比)进行预测,计算中采用的模型具有一个双曲正切型激活函数的隐含层和一个线性激活函数的输出层.计算表明,使用小心选择的反向传播神经网络模型对化合物脑血分配系数具有较好的预测能力.     

炭气凝胶及其有机气凝胶前驱体的研究进展

介绍了炭气凝胶及其有机气凝胶前驱体的发展概况，着重总结了制备工艺条件(如催化剂及其浓度、反应物总浓度、反应物配比、溶剂、反应温度及时间、超临界干燥工艺条件和炭化工艺条件等)对有机气凝胶及其相应炭气凝胶中孔网络结构的影响，综述了中孔网络结构改性研究的进展．     

Minimum cost multiflows in undirected networks

LetN = (G, T, c, a) be a network, whereG is an undirected graph,T is a distinguished subset of its vertices (calledterminals), and each edgee ofG has nonnegative integer-valuedcapacity c(e) andcost a(e). Theminimum cost maximum multi(commodity)flow problem (*) studied in this paper is to find ac-admissible multiflowf inG such that: (i)f is allowed to contain partial flows connecting any pairs of terminals, (ii) the total value off is as large as possible, and (iii) the total cost off is as small as possible, subject to (ii). This generalizes, on one hand, the undirected version of the classical minimum cost maximum flow problem (when |T| = 2), and, on the other hand, the problem of finding a maximum fractional packing ofT-paths (whena 0). Lovász and Cherkassky independently proved that the latter has a half-integral optimal solution.A pseudo-polynomial algorithm for solving (*) has been developed earlier and, as its consequence, the theorem on the existence of a half-integral optimal solution for (*) was obtained. In the present paper we give a direct, shorter, proof of this theorem. Then we prove the existence of a half-integral optimal solution for the dual problem. Finally, we show that half-integral optimal primal and dual solutions can be designed by a combinatorial strongly polynomial algorithm, provided that some optimal dual solution is known (the latter can be found, in strongly polynomial time, by use of a version of the ellipsoid method).This work was partially supported by Chaire municipale, Mairie de Grenoble, France.     

Computing optimal scalings by parametric network algorithms

Asymmetric scaling of a square matrixA 0 is a matrix of the formXAX ^–1 whereX is a nonnegative, nonsingular, diagonal matrix having the same dimension ofA. Anasymmetric scaling of a rectangular matrixB 0 is a matrix of the formXBY ^–1 whereX andY are nonnegative, nonsingular, diagonal matrices having appropriate dimensions. We consider two objectives in selecting a symmetric scaling of a given matrix. The first is to select a scalingA of a given matrixA such that the maximal absolute value of the elements ofA is lesser or equal that of any other corresponding scaling ofA. The second is to select a scalingB of a given matrixB such that the maximal absolute value of ratios of nonzero elements ofB is lesser or equal that of any other corresponding scaling ofB. We also consider the problem of finding an optimal asymmetric scaling under the maximal ratio criterion (the maximal element criterion is, of course, trivial in this case). We show that these problems can be converted to parametric network problems which can be solved by corresponding algorithms.This research was supported by NSF Grant ECS-83-10213.     

Network theory of the nonlinear behaviour of polymer melts. Simple shear flow

Summary The network model developed in a previous paper is applied to the simple shear flow of polymer melts. The constitutive equation obtained consists of two terms. One of them describes the stress due to the network strands which exist at the onset of the deformation, dissociate during the deformation and result in a single integral constitutive equation with a strain dependent damping function. The formulation of the damping function in invariant form seems to be almost impossible.The second normal stress differenceN ₂ of the model is not zero,but has negative values. According to our model this is a consequence of the deformation dependence of the disentanglement process. The theory is compared with experimental data for a LDPE melt. It is found that the model explains the main features of the shear flow behaviour of the LDPE melt investigated preciously.

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Zusammenfassung Das Netzwerk-Modell, das in einer vorangegangenen Arbeit entwickelt wurde, wird für die einfache Scherströmung von Polymerschelzen angewendet. Die abgeleitete rheologische Zustandsgleichung besteht aus zwei Gliedern. Das erste beschreibt die Spannung-Dehnung-Beziehung der Kettensegmente, die zu Beginn der Deformation existieren und während der Deformation aufgelöst werden. Es hat die Form der einfachen Integralbeziehung mit einer Gedächtnisfunktion. Es ist kaum möglich, die dabei erhaltene Gedächtnisfunktion als Funktion der Invarianten der der Tensoren darzustellen. Die zweite Normal-SpannungsdifferenzN ₂ des Modells ist nicht Null und hat einen negativen Wert. Dies ist nach unserem Modell eine Folge der Deformationsabhängigkeit des Entschlaufungsprozesses. Die Theorie wird mit dem experimentellen Daten für eine LDPE-Schmelze verglichen, wobei sich zeigt, daß das Modell die wesentlichen Merkmale des Scherverhaltens der LDPE-Schmelze gut erklärt.

     

Entrapment and release of sodium polystyrene sulfonate (SPS) from calcium alginate gel beads

The release of sodium polystyrene sulfonate (SPS) from calcium alginate hydrogel beads has been studied. It has been shown that the structure of the cross-linked calcium alginate network is of primary importance in the retention and/or release of the SPS. This has been evidenced by studying the influence of Ca²⁺ concentration, molar masses (M_n) and the ratio of mannuronic acid/guluronic acid components. A minimum in the SPS release is observed in relation with the organization of the network structure. Conditions inducing the organization of a strong gel (e.g. high Ca²⁺ concentration for example) are not always related to a low release. A good control of release is found when a compromise between a well-structured hydrogel and sterical consideration of SPS is reached.     

Cost operator algorithms for the transportation problem

A primal transportation algorithm is devised via post-optimization on the costs of a modified problem. The procedure involves altering the costs corresponding to the basic cells of the initial (primal feasible) solution so that it is dual feasible as well. The altered costs are then successively restored to their true values with appropriate changes in the optimal solution by the application of cell or area cost operators discussed elsewhere. The cell cost operator algorithm converges to optimum within (2T – 1) steps for primal nondegenerate transportation problems and [(2T + 1) min (m, n)] – 1 steps for primal degenerate transportation problems, whereT is the sum of the (integer) warehouse availabilities (also the sum of the (integer) market requirements) andm andn denote the number of warehouses and markets respectively. For the area cost operator algorithm the corresponding bounds on the number of steps areT and (T + 1) min (m, n) respectively.This report was prepared as part of the activities of the Management Sciences Research Group, Carnegie—Mellon University, under Contract N00014-67-A-0314-0007 NR 047-048 with the U.S. Office of Naval Research.     

Influence of silica fillers during the electron irradiation of DGEBA/TETA epoxy resins, part II: Study of the thermomechanical properties

This work describes the influence of silica fillers on the thermomechanical properties of diglycidyl ether of bisphenol A/triethylenetetramine (DGEBA/TETA) epoxy resins during ageing under electron beam irradiation. Whatever be the silica filler (pure micrometric ground and spherical silicas, nanometric silicas and coupling agent treated silicas), the glass transition temperature of the epoxy resins decreases with increasing irradiation dose, meaning that the main effect of the irradiation is chain scission. No influence of the silica fillers has been detected from the changes in the glass transition temperature with the increase in the irradiation dose. The disappearance of the cooperativity of the γ relaxation, the decrease of the α relaxation and the decrease of the elastic modulus at the rubbery plateau observed by dynamic mechanical analyses involve a decrease in the crosslink density of the epoxy resins. The occurrence of chemical reactions between the epoxy resin and the silica surface at high irradiation doses has been shown. Moreover, we show evidence that chemical reactions between the epoxy resin and the silica surface occur at high irradiation dose.