Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations

The partitioning of the ternary systems n-pentane/n-heptane/(helium or argon) at ambient conditions is investigated using configurational-bias Monte Carlo simulations in the Gibbs ensemble. The results demonstrate that this approach yields very precise partition constants and free energies of transfer. Simulations are carried out to study the dependence of the n-pentane partitioning with respect to the carrier gas, the system size, and the overall solute concentrations. None of the changes of variables, within the ranges used here, has a significant effect on the alkane partitioning. However, chemical potentials calculated via Widom's ghost particle insertions show a strong number dependence for phases containing relatively few molecules of a given type. This problem originates from the fact that the chemical potential is calculated for a concentration of real particles plus one ghost particle that is systematically larger than the equilibrium concentration. A simple correction term is suggested to account for this problem. Received: 13 May 1998 / Accepted: 18 June 1998 / Published online: 4 September 1998     

La（NCS）3.4.5H2O和B15C5在乙醇中的相平衡及热化学研究

采用半微量相平衡方法测定了三元体系Ｌａ（ＮＣＳ）３．４．５Ｈ２Ｏ－Ｂ１５Ｃ５－Ｃ２Ｈ５ＯＨ在２９８．１５Ｋ的溶解度，测定了各饱和溶液的折光率。     

微波相转移催化合成DL—苯丙氨酸

在微波作用下,仅用1min便完成了苯甲醛亚胺的固—液相转移催化苄基化反应,然后经酸水解得到d1—苯丙氨酸,全程总产率为62.5×10(-2)。     

铕离子探针研究Al2O3的相变过程

氧化铝具有许多重要的工业用途，而制备高热稳定活性氧化铝的技术也在不断地发展[1，2]，因此，研究其高温烧结下的相变过程很有意义．离子深法作为新型测试手段，已成功地用于生物大分子结构与功能研究方面［‘］，而在固体材料测试中的应用尚未见报道．我们以EU’“作为荧光探针，并结合＊＊D和＊nR研究了川对。在不同烧结温度下的相变过程．1实验部分样品的制备采用复盐分解法．先将Elf刀s用高纯硝酸溶解定容．以占AlzO。重量1％的量加入到硫酸铝锭溶液中，进行超声处理，冷冻干燥．再依次登于900”C、1000C、1100C、1200C的高温炉…     

聚合物连续分级

本文较系统地介绍了聚合物连续分级的理论基础、实验室装置及其实际应用。     

钠硼硅酸盐玻璃分相及浸析的NMR研究

用多种ＮＭＲ方法，包括＾２９Ｓｉ、＾２３Ｎａ，＾１１Ｂ ＭａＳ及＾２９Ｓｉ ＣＰ／ＭＡＳ ＮＭＲ，研究了一定组成的ａ２Ｏ－Ｂ２Ｏ３－ＳｉＯ２三元体系玻璃在不同温度下分相处理２４小时及用酸浸析处理后的结构变化。结果表明，在低于分相上界临界温度的范围内，存在着一个温度转折点，低于这一温度时，受动力学因素影响，分相未达平衡态，温度愈低，距平衡态愈过，分相愈下完全。超过这一温度，分相可达平衡态，受热力学控     

FT–IR microspectroscopy study of blends of ester functionalized ethylene–propylene copolymer with (vinylidene fluoride-hexafluoropropene) elastomer

An ethylene—propylene (EPR) copolymer functionalized with (1,2-dicarboethoxy)ethyl groups has been blended with a vinylidene fluoride—hexafluropropene elastomer (NML). The existence of intermolecular interactions involving mainly the carbonyl groups of the side chains of the functionalized copolymer and the methylene hydrogens of the fluoroelastomer through hydrogen bonding was shown by means of FT—IR spectroscopy. The structure and composition of some microdomains in the mixture was examined by means of FT—IR microspectroscopy.     

Phase Analysis of the Binary System of Cryolite (Na3AlF6) and Sodium Metasilicate (Na2SiO3)

The phase analysis of cryolite (Na₃AlF₆) and sodium metasilicate (Na₂SiO₃) was performed by thermal analysis. The eutectic system with a region of two immiscible substances at a concentration of Na₂SiO₃ between 42.8 and 46.3 mol‐% was identified and the eutectic temperature determined to (886±2) °C. Based on the results of mass‐loss measurements, it was assumed that the introduced Na₂SiO₃ reacts with Na₃AlF₆ due to the formation of some nonvolatile stable compounds. The stable reaction products were identified by X‐ray diffraction analysis and IR spectroscopy of the spontaneously cooled samples, which established the formation of NaF and stable amorphous aluminosilicate compounds.     

含双键侧基的聚氧乙烯与苯乙烯的接枝共聚物及其产物的性质

由环氧乙烷及烯丙基缩水甘油醚合成含双键侧基的聚氧乙烯用苯乙烯接枝共聚,接枝效率可达50％左右.接枝产物经纯化,用IR及~1H NMR表征.该产物与LiClO_4的络合物有较高的室温导电率,其PEO含量在70％及EO/Li=20/1时,25℃的导电率接近10~(-4)S/cm.此外,该接枝共聚物有较高的乳化能力.在Williamson固液反应中具有良好的相转移催化作用.     

Effects of annealing on crystallinity and phase behaviour of PET/PC block copolymers

The effects of the annealing on the properties of PET/PC block copolymers, obtained by reactive blending in the presence of different catalysts and for different mixing times, have been studied. The annealing, performed in conditions that promote the crystallization, has been used to better understand the role of block length in determining the phase behaviour. The copolymers characterized by blocks with molecular weight larger than 8000 are able to reorganize towards more ordered domains. This rearrangement maintains the phase separation, as two crystalline phases are present before and after annealing, due to the immiscibility of long blocks. In copolymers characterized by blocks with molecular weight equal to about 2500, that is the higher limit for the miscibility in the amorphous state in PET/PC block copolymers studied in this work, the rearrangement of the chains during annealing causes a phase separation leading to two crystalline phases. Only in the copolymers with molecular weight of blocks lower than 1500, the very short block length hinders the crystallization: therefore, only in this case a phase separation does not take place after annealing.