The hub covering flow problem

The hub covering flow problem (HCFP) seeks to find the minimal cost hub-and-spoke network by optimally locating hub nodes and assigning non-hub nodes to the hub nodes subject to a coverage constraint. The cost of establishing such a hub network is based on a fixed cost of opening hubs and the cost of transporting demand flow through the network. We also present an extension called the multi-aircraft HCFP. The results from computational experiments are presented and discussed.     

Size matters--strong binding of the terephthalate dianion by thiourea functionalised fused [n]polynorbornane hosts

Remarkably strong binding of the new [5]polynorbornane based host to the terephthalate dianion is based on size complementarity of the preorganised binding cleft with the rigid dicarboxylate guest.     

Substitution and derivatization reactions of a water soluble iron(II) complex containing a self-assembled tetradentate phosphine ligand

Facile substitution reactions of the two water ligands in the hydrophilic tetradentate phosphine complex cis-[Fe{(HOCH2)P{CH2N(CH2P(CH2OH)2)CH2}2P(CH2OH)}(H2O)2](SO4) (abbreviated to [Fe(L1)(H2O)2](SO4), 1) take place upon addition of Cl-, NCS-, N3(-), CO3(2-) and CO to give [Fe(L1)X2] (2, X = Cl; 4, X = NCS; 5, X=N3), [Fe(L1)(kappa2-O(2)CO)], 6 and [Fe(L1)(CO)2](SO4), 7. The unsymmetrical mono-substituted intermediates [Fe(L1)(H2O)(CO)](SO(4)) and [Fe(L(1))(CO)(kappa(1)-OSO(3))] (8/9) have been identified spectroscopically en-route to 7. Treatment of 1 with acetic anhydride affords the acylated derivative [Fe{(AcOCH2)P{CH2N(CH2P(CH2OAc)2)CH2}2P(CH2OAc)}(kappa2-O(2)SO2)] (abbreviated to [Fe(L2)(kappa2-O(2)SO2)], 10), which has increased solubility over 1 in both organic solvents and water. Treatment of 1 with glycine does not lead to functionalisation of L1, but substitution of the aqua ligands occurs to form [Fe(L(1))(NH(2)CH(2)CO(2)-kappa(2)N,O)](HSO(4)), 11. Compound 10 reacts with chloride to form [Fe(L(2))Cl(2)] 12, and 12 reacts with CO in the presence of NaBPh4 to form [Fe(L2)Cl(CO)](BPh4) 13b. Both of the chlorides in 12 are substituted on reaction with NCS- and N3(-) to form [Fe(L2)(NCS)2] 14 and [Fe(L2)(N3)2] 15, respectively. Complexes 2.H2O, 4.2H2O, 5.0.812H2O, 6.1.7H2O, 7.H2O, 10.1.3CH3C(O)CH3, 12 and 15.0.5H2O have all been crystallographically characterised.     

1H and 13C NMR assignments for the sesquiterpene aldehydes, lepidozenal and isobicyclogermacrenal, from Eucalyptus dawsonii

Lepidozenal and isobicyclogermacrenal were isolated from the leaves of Eucalyptus dawsonii and a complete assignment of their 1H and 13C NMR spectra was carried out using 2D NMR methods.     

An esterase-activated magnetic resonance contrast agent

A Gd(III) complex bearing pendant acetoxymethyl esters is activated on exposure to porcine liver esterase; the 84% increase in relaxivity is a result of suppression of HCO(3)(-)/CO(3)(2-) binding by the resulting negative charge.     

Diffusion of chain molecules and mixtures in carbon nanotubes: the effect of host lattice flexibility and theory of diffusion in the Knudsen regime

A novel algorithm for modeling the influence of the host lattice flexibility in molecular dynamics simulations is extended to chain-like molecules and mixtures. This technique, based on a Lowe-Andersen thermostat, maintains the advantages of both simplicity and efficiency. The same diffusivities and other properties of the flexible framework system are reproduced. Advantageously, the computationally demanding flexible host lattice simulations can be avoided. Using this methodology we study the influence of flexibility on diffusion of n-alkanes inside single-walled carbon nanotubes. Furthermore, results are shown for diffusion of two mixtures (methane-helium and ethane-butane). Using these results we investigate the accuracy of theories describing diffusion in the Knudsen regime. For the dynamics in carbon nanotubes the Knudsen diffusivities are much too low. The Smoluchowski model gives better results. Interestingly, the extended Smoluchowski model can reproduce our simulation results obtained with a rigid host lattice. We modify this model to also treat collisions with a flexible interface correctly. As the tangential momentum accommodation coefficient is needed for the theoretical models, we introduce a simple concept to calculate it.     

Estimating rate constants in a convection-diffusion system with a boundary reaction

While performing biomolecular interaction analysis (BIA), scientistsoften use surface plasmon resonance (SPR) to measure rate constantsof the associated reactions. A mathematical model of a BIAcore^TM,a common SPR device, consists of a convection-diffusion equationin a channel with a reacting surface at the channel ceiling.Asymptotic and singular perturbation techniques are used toanalyse the concentration of the reacting species in two cases:when the reaction occurs much more slowly than diffusion, andwhen the reaction occurs on the same time-scale as diffusion.Linear and nonlinear integral equations result from the analysis;explicit and asymptotic solutions are constructed for physicallyrealizable cases. These expressions provide a direct way toestimate the rate constants from raw data.     

一种新型四硫富瓦烯衍生物的合成与表征

以二硫化碳和金属钠为基础物质合成了四硫富瓦烯（TTF）锌的配合物（TTF）Zn（NBu4）2。利用该化合物与苯甲酰氯反应得到的稳定化合物C17H10O2S5在甲醇钠溶液中与2,3-二溴丙醇反应成功合成出目标化合物（一种新配体）,其化学组成为C6H6OS5。利用IR谱、^1HNMR谱及元素分析对此化合物进行了表征。     

新大线同沟敷设热力分析

针对新大线同沟敷设管道,采用非结构化有限容积法,分析了不同的物性条件下,常温输送原油对加热输送原油的热力影响.