Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

Role of Nd-Ni on structural,spectral and dielectric properties of strontium-barium based nano-sized X-type ferrites

The influence of neodymium and nickel substitution on structural and dielectric parameters was investigated in strontium-barium X-type hexagonal ferrites having composition SrBaCu_2?xNi_xNd_yFe_28?yO₄₆ (x = 0, 0.2, 0.4, 0.6, 0.8, 1 and y = 0, 0.02, 0.04, 0.06, 0.08, 0.1). Sol-gel method was employed for synthesizing these hexagonal ferrites. The XRD plots of all studied materials which were annealed at 1250 °C show single phase characteristics. Lattice parameter ‘c’ increased as a consequence of larger radius of rare earth ion (Nd³⁺) as compared to (Fe³⁺), while lattice parameter ‘a’ showed very small variation. The cell volume was obtained in the range 2508.32–2523.75 (ų). The inclusion of Nd-Ni also affected X-ray density, bulk density and porosity. The FTIR spectroscopy indicated the particular absorption peaks of hexagonal ferrites and it was performed in the range of 500–700 cm^?1. On account of Nd-Ni doping, the dielectric constant, dielectric loss and AC-conductivity showed decreasing trend. The occupancy of Nd³⁺ ions at octahedral site impedes the valence alternation of Fe³⁺; therefore there was decrease in dielectric permittivity. Ac conductivity has been decreased from 9.14 to 6.49 (Ω cm)^?1 at frequency of 2.7 GHz. The Cole-Cole plots of synthesized materials noticeably revealed grain boundary contribution. The appearance of single semi-circle in impedance Cole-Cole graphs confirms the exceptional role of grain boundaries in the conduction process. The considerably lower dielectric parameters of investigated nano X-type ferrites propose their feasibility for high-frequency applications (phase shifters, dielectric resonators, stealth technology etc).     

Noise-Assisted Signal Reception in Threshold Neuron

1IntroductionSometi mes,noise can i mprove signal transmission orsignal processing in a nonlinear system.This phe-nomenonis the so-called Stochastic Resonance(SR)[1].Most studies of SRinvolve asubthresholdsignal througha single nonlinear systemand the non…     

南京老虎山黄土-古土壤剖面不同粒级组分的磁化率及其古气候意义

利用沉降离心法将老虎山黄土-古土壤的酸不溶相分离成<2μm、2～45μm和>45μm三个粒级组分,并分别测定了这些组分和全岩的磁化率。结果表明,无论是全岩,还是三个不同粒级组分,它们的磁化率都可以单独作为长江中下游地区古气候演变的参考指标。其中,<2μm粒级的质量磁化率明显大于全岩和2～45μm、>45μm两粒级,而且其分辨率也明显高于2～45μm和>45μm这两个粒级组分。本实验结果还显示,虽然<2μum的质量磁化率最大,但对全岩质量磁化率的贡献率与2～45μm粒级相当,>45μm粒级的贡献率较低。     

用基团贡献法预测纯物质蒸气压

对应状态原理与基团贡献法结合，提出一个新的蒸气压估算方程（ＲＬＹＭ）。通过对烷烃、烯烃、炔烃、环烷烃、环烯烃、醇、环醇、酮、醚、芳烃、酚、萘在内的１７４种有机物质蒸气压实验数据的关联，获得了３０种基团的贡献参数值。新模型的预测精度优于现有的对应状态法，并且对高碳分子仍有较好的估算精度。总的关联误差小于１．１７％。     

Distinguished Scientific Awards for an Early Career Contribution to Psychology.

The Early Career Awards recognize the large number of excellent young psychologists. Recipients of this award may not have held a PhD for more than nine years. The areas considered in 1991 were animal learning and behavior, developmental, and personality. The winners for 1991 were Kent C. Berridge, Susan A. Gelman, and Randy J. Larsen. For each winner a citation, biography, and selected bibliography of their works are presented. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

2，6-萘二甲酸二甲酯在有机溶剂中溶解度的测定与关联

Solubility of dimethyl-2,6-naphthalene dicarboxylate in acetic acid, N,N-dimethylfonnamide, N,N-dimethyl acetamide, dimethyl sulphoxide, and N-methyl-2-ketopyrrolidine were determined using a dynamic method. The measured systems were correlated by UNIFAC group contribution method. A new main group （aromatic ester, ACCOO） was defined to express the activity coefficients of the aromatic ester. New interaction parameters of the ACCOO group were expressed as the first-order function of temperature and were determined from the experimental data. The calculated results for the new interaction parameters were satisfactory. The measured systems were also correlated with the Wilson and 2-h models, and the results were compared with those of the UNIFAC model.     

桥口南--徐集地区三维地震资料连片处理技术

针对东濮桥口南—徐集地区三维地震资料的特点及本区块的地质要求，制定处理流程，应用能量均衡、面元均化、三维道内插、三维DMO叠加及三维一步法偏移等技术方法，研究解决因为不同年代、不同方法、不同参数所采集的地震数据在连片处理时存在的问题，精细处理三维连片资料，满足构造解释精度的要求，对进一步落实该区构造和增储上产具有重要的作用。     

技术进步经济效益评价——中国长城铝业公司水泥厂产出增长中技术进步作用的评价

本文通过运用“生产函数法”、“增长速度方程”来定量分析技术进步在长城铝业公司水泥厂产出增长中的作用,从中找出该水泥厂生产经营过程中存在的问题及未来发展方向。     

铁铝酸盐复合膨胀水泥化学预应力机理及其应用研究

本文阐述铁铝酸盐自应力混凝土的主要物理力学特征.研究了限制膨胀应变与配筋率之间的定量函数关系.通过正交试验和方差分析,确定了复合外加剂对其性能的影响.针对其在自应力管中的应用,提出多层中空圆柱理论计算模型,按弹性理论计算出自应力管初始应力分布规律.对比以前的线性理论计算误差,给出相应的修正系数.本文对类似的自应力混凝土,具有普遍的指导意义.