Solubility prediction of paracetamol in binary and ternary solvent mixtures using Jouyban-Acree model

The Jouyban-Acree model has been used to predict the solubility of paracetamol in water-ethanol-propylene glycol binary and ternary mixtures based on model constants computed using a minimum number of solubility data of the solute in water-ethanol, water-propylene glycol and ethanol-propylene glycol binary mixtures. Three data points from each binary solvent system and solubilities in neat solvents were used to calculate the binary interaction parameters of the model. Then the solubility at other binary solvent compositions as well as in a number of ternary solvents were predicted, and the mean percentage deviation (+/-S.D.) of predicted values from experimental solubilities was 7.4(+/-6.1)%.     

Ru(III)-catalyzed oxidative reaction in ionic liquid: an efficient and practical route to 2-substituted benzothiazoles and their hybrids with pyrimidine nucleoside

An efficient, practical and environmentally benign synthesis of 2-substituted benzothiazoles was developed through RuCl₃-catalyzed oxidative condensation of 2-aminothiophenol with aldehyde in ionic liquid by using air as the oxidant. With this procedure, a series of 2-substituted benzothiazoles and benzothiazole/pyrimidine nucleoside hybrids with antimicrobial activities were efficiently prepared from easily accessible starting materials.     

木粉/聚乙烯复合材料的等离子体表面处理——等离子体处理时间对复合材料表面特性的影响

为改善木粉/聚乙烯复合材料的表面粘接性,实现木粉/聚乙烯复合材料的无缝连接,利用低温等离子体处理技术,对木粉/聚乙烯复合材料进行了表面处理.采用接触角测试、傅立叶变换红外光谱分析(FTIR)以及X射线光电子能谱分析(XPS)研究了等离子体处理前后复合材料表面性能的变化.试验结果表明,经等离子体处理后,复合材料表面的接触角减小,表面润湿性得以改善;FTIR分析结果表明,经等离子体处理后,复合材料表面有—OH、—C=O和—O—C=O基团生成;XPS分析表明,经等离子体处理后,复合材料表面含氧基团的含量增加,在较短的时间内表面氧元素含量增加会达到平衡,且生成大量的—O—C=O基团。     

Resource allocation for end-to-end QoS provisioning in a hybrid wireless WCDMA and wireline IP-based DiffServ network

In the future UMTS network, the heterogeneous traffics of multimedia services demand various QoS provisioning. At the same time, the seamlessly conveying of information between mobile users and a hybrid network requires the networking from wireless to wireline domains. However, in both academia and industries, the end-to-end QoS provisioning in the integration of wireline and wireless networks remains a challenge. In this paper, a modeling of a hybrid wireless WCDMA and wireline IP-based DiffServ network is presented to investigate the resource allocation for end-to-end QoS provisioning for multimedia services. In the wireless domain, the mathematical modeling of the cross-layer model including the physical layer, the link layer and the network layer is built. The connection admission control scheme is implemented based on the cross-layer model to determine the amount of resource for different services. In the wireline domain, we define the mapping of QoS classes between UMTS and DiffServ networks according to different QoS requirements. We propose a bandwidth allocation scheme to provide satisfactory packet loss and delay guarantee in DiffServ networks. The final end-to-end admission control scheme combines the resource allocation and admission control in both wireless and wireline domains. The analytical and simulation results show that the proposed resource allocation and admission control schemes work cooperatively in the presented hybrid wireless and wireline networks to guarantee the end-to-end QoS requirements for multimedia services.     

Ab initio study on the reaction mechanism of ozone with bromine atom

Ab initio calculations of the potential energy surface (PES) for the Br+O₃ reaction have been performed using the MP2, CCSD(T), and QCISD(T) methods with 6‐31G(d), 6‐311G(d), and 6‐311+G(3df). The reaction begins with a transition state (TS) when the Br atom attacks a terminal oxygen of ozone, producing an intermediate, the bromine trioxide (M), which immediately dissociates to BrO+O₂. The geometry optimizations of the reactants, products, and intermediate and transition states are carried out at the MP2/6‐31G(d) level. The reaction potential barrier is 3.09 kcal/mol at the CCSD(T)/6‐311+G(3df)//MP2 level, which shows that the bromine atom trends intensively to react with the ozone. The comparison of the Br+O₃ reaction with the F+O₃ and Cl+O₃ reactions indicates that the reactions of ozone with the halogen atoms have the similar reaction mechanism. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks

The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-value chemicals are highly sensitive to solvent composition and identifying suitable solvent mixtures is theoretically and experimentally challenging. We show that the complex atomistic configurations of reactant–solvent environments generated by classical molecular dynamics simulations can be exploited by 3D convolutional neural networks to enable accurate predictions of Brønsted acid-catalyzed reaction rates for model biomass compounds. We develop a 3D convolutional neural network, which we call SolventNet, and train it to predict acid-catalyzed reaction rates using experimental reaction data and corresponding molecular dynamics simulation data for seven biomass-derived oxygenates in water–cosolvent mixtures. We show that SolventNet can predict reaction rates for additional reactants and solvent systems an order of magnitude faster than prior simulation methods. This combination of machine learning with molecular dynamics enables the rapid, high-throughput screening of solvent systems and identification of improved biomass conversion conditions.

Solvent-mediated, acid-catalyzed reaction rates relevant to the upgrading of biomass into high-value chemicals are accurately predicted using a combination of molecular dynamics simulations and 3D convolutional neural networks.     

On near-wall hot-wire measurements

A specially constructed hot-wire probe was used to obtain very near-wall velocity measurements in both a fully developed turbulent channel flow and flat plate boundary layer flow. The near-wall hot-wire probe, having been calibrated in a specially constructed laminar flow calibration rig, was used to measure the mean streamwise velocity profile, distributions of streamwise and spanwise intensities of turbulence and turbulence kinetic energy k in the viscous sublayer and beyond; these distributions compare very favorably with available DNS results obtained for channel flow. While low Reynolds number effects were clearly evident for the channel flow, these effects are much less distinct for the boundary layer flow. By assuming the dissipating range of eddy sizes to be statistically isotropic and the validity of Taylor's hypothesis, the dissipation rate ɛ _iso in the very near-wall viscous sublayer region and beyond was determined for both the channel and boundary layer flows. It was found that if the convective velocity U _c in Taylor's hypothesis was assumed to be equal to the mean velocity Uˉ at the point of measurement, the value of (ɛ⁺ _iso)₁ thus obtained agrees well with that of (ɛ ⁺)_DNS for y ⁺ ≥ 80 for channel flow; this suggests the validity of assuming U _c=Uˉ and local isotropy for large values of y ⁺. However, if U _c was assumed to be 10.6u _τ , the value of (ɛ⁺ _iso)₂ thus obtained was found to compare reasonably well with the distribution of (ɛ⁺ _iso)_DNS for y ⁺≤ 15. Received: 31 May 1999/Accepted: 20 December 1999     

铁镍双金属催化剂用于二氧化碳加氢合成低碳烯烃的研究

研究了常压下铁镍双金属催化剂上进行二氧化碳催化加氢合成低碳烯烃的反应,考察了不同镍含量对二氧化碳转化率及产物选择性的影响,对反应前后催化剂物相的变化进行了ＸＲＤ、ＭＥＳ和ＸＰＳ研究。结果表明,少量镍的添加促进了催化剂中铁的还原,铁的碳化提高了二氧化碳转化率及烯烃选择性。添加１％ 镍时,反应温度３５０℃,反应空速５０００－ １ 条件下,产物中烯烃选择性达到５－３％ ,二氧化碳转化率为３２－６％ ,烯烷比为４－７。     

吡啶鎓盐配体构筑的多钼酸基配合物的合成、结构及光催化性能

本文在水热条件下合成了一例同多钼酸阴离子[δ-Mo₈O₂₆]^4-基配合物[Co(bipbc)(δ-Mo₈O₂₆)_0.5(H₂O)₃] (bipbc=4,4-双[(4-羧基吡啶)甲基]联苯),其为一维链状结构,包含环型双核钴配合物[Co₂(bipbc)₂]⁴⁺和[δ-Mo₈O₂₆]^4-簇。该配合物结晶于单斜晶系,P2₁/n空间群,a=1.147 9(8) nm,b=1.440 9(11) nm,c=2.082 9(16) nm,β=93.469(2)°,V=3.438 8(4) nm³,Z=4,M_r=1 129.18,F(000)=2 204,μ=1.979 mm^-1,D_c=2.181 mg·m^-3,S=1.019,R₁=0.056 2,wR₂=0.137 7。光催化性质研究表明,在可见光、近红外光和全光谱的光照条件下,标题配合物对龙胆紫(GV)和亚甲基蓝(MB)的降解,表现出一定的光催化活性。