Medium-size Gaussian basis sets for hydrogen through argon

Summary Medium-sized Gaussian basis sets are reoptimized for the ground states of the atoms from hydrogen through argon. The composition of these basis sets is (4s), (5s), and (6s) for H and He, (9s5p) and (12s7p) for the atoms Li to Ne, and (12s8p) and (12s9p) for the atoms Na to Ar. Basis sets for the² P states of Li and Na, and the³ P states of Be and Mg are also constructed since they are useful in molecular calculations. In all cases, our energies are lower than those obtained previously with Gaussian basis sets of the same size.     

Use of blowing catalysts for integral skin polyurethane applications in a controlled molecular architectural environment: Synthesis and impact on ultimate physical properties

Polyurethane elastomers of a controlled molecular architecture were synthesized using a two‐step polymerization technique. The building blocks of the elastomeric materials included urea–urethane prepolymers end‐capped with diisocyanate groups and had an exact number of urea groups at both ends. Two‐dimensional bifurcated hydrogen‐bonding networks incorporating the urea groups were, with differential scanning calorimetric and dynamic mechanical thermal analyzer techniques, responsible for the increase in the glass‐transition temperature (T_g) of the hard block and sharp interface morphology between the pure “hard” domains and pure “soft” domains. The higher extent of the phase separation between the two phases contributed to higher elastic moduli for the hard blocks and higher tensile strength for the elastomeric samples. Higher elongation values were attributed to the liberation of the elastomeric chain ends that otherwise would have been constrained in the interface region. The higher T_g values of the hard blocks corresponded to an increase in the hardness values and a decrease in the tear‐strength values. The increase in the amount of urea groups within the hard segments, as a result of the increased amount of water and blowing catalyst, resulted in elastomeric foams with higher open‐cell content. This resulted in lower resilience values as measured using the pendulum rebound test and was attributed to the ability of the open cells to absorb and dissipate energy. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 40: 2526–2536, 2002     

Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties

Summary The first-order polarized basis sets for the use in high-level-correlated investigations of molecular electric properties have been generated for Pb, Bi, Po, and At. The performance of the standard [10.17.14.5/13.11.8.2] and extended [20.17.14.9/13.11.8.4] basis sets has been examined in nonrelativistic and quasirelativistic calculations for atoms and simple closed-shell hydrides. The relativistic contributions to electric dipole properties of those systems have been evaluated by using the recently developed quasirelativistic scheme. The predicted dipole polarizability of At is in good agreement with the results of other relativistic calculations. The calculated quasirelativistic dipole moments of BiH₃ (–0.499 a.u.), PoH₂ (–0.207 a.u.), and AtH (+0.036 a.u.) involve a significant relativistic contribution which amounts to —0.230 a.u., –0.177 a.u., and –0.097 a.u., respectively. The basis set details append this paper. They are also available as a part of the basis set library of the MOLCAS system.     

Reachable and controllable sets for two-dimensional,linear, discrete-time systems

We consider two-dimensional discrete-time linear systems with constrained controls. We propose a simple polynomial time procedure to give an exact external representation of theN-step reachable set and controllable set. The bounding hyperplanes are explicitly derived in terms of the data of the problem. By using a result in computational geometry, all the calculations are made in polynomial time in contrast to classical methods. The limit case asN is also investigated.     

增强实验室X激光的亮度

实验室X激光已经取得重大进展,但均属自发辐射放大,缺乏模式限制的措施,故激光功率分散在多横模中,提高激光亮度的措施之一是模式限制.由于X光多层膜一般为高吸收膜,用以形成谐振腔作模式限制看来是困难的.本文建议采用相距足够远的二段激光等离子体作同步延迟行波放大来进行横模限制.分析表明,达到衍射极限的单横模X激光是可能的,这对X光全息术以及高亮度X激光的实现是十分重要的.本文还建议改变一般采用的产生线状等离子体的光学系统设计,使激光功率密度在长线上达到均匀;认为过去的光学系统不良是长焦线时,X激光增益-长度乘积低的一个可能原因.     

New lipids from the soft corals of the Andaman Islands

Sphingolipids and glycolipids including previously unknown (2S,3S,4R)-1,3,4-trihydroxy-2-(2-(R)-hydroxyoctadecanoylamino)octadec-8E-ene, (2S,3R)-1,3-dihydroxy-2-octadecanoylamino-4E,8E-hexadecadiene, and (2-hydroxy-3-hexadecyloxypropyl)--L-fucopyranoside were isolated from soft corals collected on the shelf near the Andaman Islands (Indian Ocean). The structures of all compounds were established by spectroscopic methods and chemical analyses. The lipids possessed antibacterial activity against Bacillus subtilis, Bacillus pumilus, Escherichia coli, and Pseudomonas aeruginosa and antifungal activity against Aspergillus niger, Rhizopus oryzae, and Candida albicans.     

随机模糊集与随机集

本文研究了三个方面的工作：一是定义了一种模糊集上的可测结构，从而定义了随机模糊集，这些定义都与论域Ｘ上的拓扑结构无关。将通常意义下的集合看成特殊模糊集得到的通常集合上的超可测结构与文（３）中的定义一致；二是给出了随机模糊集、随机集的一些等价条件；三是研究了随机模糊集、随机集的分布与其有限维落影族的关系。     

Picture Fuzzy Threshold Graphs with Application in Medicine Replenishment

In this study, a novel concept of picture fuzzy threshold graph (PFTG) is introduced. It has been shown that PFTGs are free from alternating 4-cycle and it can be constructed by repeatedly adding a dominating or an isolated node. Several properties about PFTGs are discussed and obtained the results that every picture fuzzy graph (PFG) is equivalent to a PFTG under certain conditions. Also, the underlying crisp graph (UCG) of PFTG is a split graph (SG), and conversely, a given SG can be applied to constitute a PFTG. A PFTG can be decomposed in a unique way and it generates three distinct fuzzy threshold graphs (FTGs). Furthermore, two important parameters i.e., picture fuzzy (PF) threshold dimension (TD) and PF partition number (PN) of PFGs are defined. Several properties on TD and PN have also been discussed. Lastly, an application of these developed results are presented in controlling medicine resources.     

Canady Cold Helios Plasma Reduces Soft Tissue Sarcoma Viability by Inhibiting Proliferation,Disrupting Cell Cycle,and Inducing Apoptosis: A Preliminary Report

Soft tissue sarcomas (STS) are a rare and highly heterogeneous group of solid tumors, originating from various types of connective tissue. Complete removal of STS by surgery is challenging due to the anatomical location of the tumor, which results in tumor recurrence. Additionally, current polychemotherapeutic regimens are highly toxic with no rational survival benefit. Cold atmospheric plasma (CAP) is a novel technology that has demonstrated immense cancer therapeutic potential. Canady Cold Helios Plasma (CHCP) is a device that sprays CAP along the surgical margins to eradicate residual cancer cells after tumor resection. This preliminary study was conducted in vitro prior to in vivo testing in a humanitarian compassionate use case study and an FDA-approved phase 1 clinical trial (IDE G190165). In this study, the authors evaluate the efficacy of CHCP across multiple STS cell lines. CHCP treatment reduced the viability of four different STS cell lines (i.e., fibrosarcoma, synovial sarcoma, rhabdomyosarcoma, and liposarcoma) in a dose-dependent manner by inhibiting proliferation, disrupting cell cycle, and inducing apoptosis-like cell death.     

基于模糊评价的学生综合素质挖掘方法

运用数据挖掘思想,运用模糊数学中的综合评判方法对学生信息管理系统中的学生成绩进行挖掘,得到学生综合素质分类,为教育管理中运用数据挖掘这一前沿信息技术提供了示例。