期刊文献+
共找到11篇文章
< 1 >
每页显示 20 50 100
水溶液中铵离子pK_a值的理论计算 被引量:5
1
作者 于奡 刘元海 程津培 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2007年第4期709-713,共5页
在HF/6-31+G和B3LYP/6-31+G水平上,采用导体极化连续模型(CPCM)及UAKS孔穴计算了11种铵离子在水溶剂中的溶剂化自由能,与实验值相比较,平均误差和标准偏差分别为0.17,12.04和0.96,10.96kJ/mol.结合B3LYP/6-31+G水平上的11种铵离子气相... 在HF/6-31+G和B3LYP/6-31+G水平上,采用导体极化连续模型(CPCM)及UAKS孔穴计算了11种铵离子在水溶剂中的溶剂化自由能,与实验值相比较,平均误差和标准偏差分别为0.17,12.04和0.96,10.96kJ/mol.结合B3LYP/6-31+G水平上的11种铵离子气相质子转移反应自由能,得到了水溶剂中的绝对pKa值,计算结果与实验数据吻合得很好,相应的平均误差和标准偏差分别为0.05,1.50和0.45,1.40pKa单位.可见,采用CPCM-UAKS模型能够较为精确地计算铵离子型化合物的绝对pKa值. 展开更多
关键词 CPCM—UAKS模型 溶剂化自由能 PK 去甲肾上腺素
在线阅读 下载PDF
锝化学研究ⅩⅢ.^(99)Tc^m-配合物的溶剂化自由能与其脑吸收值的关系 被引量:2
2
作者 贾红梅 刘伯里 +2 位作者 孟昭兴 金海光 王祥云 《核化学与放射化学》 CAS CSCD 北大核心 2002年第1期42-50,共9页
利用G98W程序 ,采用Hartree Fock方法和赝势基组LANL2DZ ,首先在真空状态下对Tc 配合物进行构型优化 ,然后根据极化连续体模型 (PCM)计算了Tc 配合物在水溶液和甲醇溶液中的溶剂化自由能。结果发现 ,其中CPCM模型和IEFPCM模型计算的99T... 利用G98W程序 ,采用Hartree Fock方法和赝势基组LANL2DZ ,首先在真空状态下对Tc 配合物进行构型优化 ,然后根据极化连续体模型 (PCM)计算了Tc 配合物在水溶液和甲醇溶液中的溶剂化自由能。结果发现 ,其中CPCM模型和IEFPCM模型计算的99Tcm 配合物在溶液中的溶剂化自由能不仅可以更灵敏地反映其脂溶性的大小 。 展开更多
关键词 脑放射性药物 溶剂化自由能 CPCM模型 IEFPCM模型 脑吸收值 配合物 脑显像剂 锝99 同位素标记物
暂未订购
CPCM溶剂模型对乳清酸异构化反应的影响
3
作者 程学礼 赵燕云 《泰山学院学报》 2012年第3期99-102,共4页
本文研究了CPCM溶剂模型对乳清酸异构体相对能量和氢转移过程能垒的影响.计算结果表明,默认的UA0定义原子半径不能估计氢转移过渡态的能量,而采用UAKS半径可得到合理的结果.
关键词 乳清酸 CPCM溶剂模型 B3LYP
在线阅读 下载PDF
Se-CO-H_2O体系生成H_2Se的反应机理研究 被引量:4
4
作者 李静 瞿永泉 +2 位作者 韩克利 陆世维 何国钟 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2006年第4期708-710,共3页
采用密度泛函理论中的B3LYP/6-31G**方法研究了在三乙胺存在下,从Se-CO-H2O体系中制备H2Se的详细机理.溶剂效应采用(CPCM)模式,在相同的方法与基组条件下模拟了该反应.计算结果表明,在四氢呋喃溶液中,反应通过三个能垒(分别是45.4,8.4和... 采用密度泛函理论中的B3LYP/6-31G**方法研究了在三乙胺存在下,从Se-CO-H2O体系中制备H2Se的详细机理.溶剂效应采用(CPCM)模式,在相同的方法与基组条件下模拟了该反应.计算结果表明,在四氢呋喃溶液中,反应通过三个能垒(分别是45.4,8.4和119.9 kJ/mol)的过渡态.中间产物[(HOOCSe-).(Base.H+)]的稳定性与产物接近,可以和HSe的铵盐共存,而且,按照理论计算的结果,这种物质可以作为还原剂. 展开更多
关键词 硒化氢 三乙胺 CPCM 溶剂效应 四氢呋喃
在线阅读 下载PDF
圆柱系统中石蜡/纳米银复合相变材料热特性分析 被引量:1
5
作者 张润洁 罗博 +2 位作者 李中杰 杨国均 林一歆 《过程工程学报》 CAS CSCD 北大核心 2021年第11期1364-1372,共9页
相变材料由于具有相变潜热,被应用于各领域的热管理。锂离子动力电池作为一种新能源,近年来广泛应用于电动汽车,相变冷却作为一种有效的被动冷却方式,能够有效减缓锂电池的热聚集。为将相变材料应用于减缓锂电池热失控,本工作建立了石蜡... 相变材料由于具有相变潜热,被应用于各领域的热管理。锂离子动力电池作为一种新能源,近年来广泛应用于电动汽车,相变冷却作为一种有效的被动冷却方式,能够有效减缓锂电池的热聚集。为将相变材料应用于减缓锂电池热失控,本工作建立了石蜡/纳米银复合相变材料(CPCM)的圆柱系统,使用相变模型及流体体积(VOF)模型研究了相变材料的融化过程,得到了初始时期空气/石蜡气液交界面的变化以及石蜡的液相分布,与实验结果具有很好的一致性。在此基础上分析了相变过程的吸热及储热情况。同时,针对不同质量分数的石蜡/纳米银复合相变材料进行模拟,结果表明,添加0.5wt%~2wt%的纳米银颗粒能够改善石蜡的导热性能,但潜热会有所降低。相变结束后,材料吸收的热量将转化为显热,底面传热减小,主要是通过壁面传热。另外分析了融化过程中液相的流动情况,相变材料液态层增厚,Nu数下降并趋于稳定,增加纳米银浓度也会降低Nu数。 展开更多
关键词 复合相变材料(CPCM) 潜热 导热增强 纳米银颗粒 热能存储
原文传递
Response surface methodology-based hybrid robust design optimization for complex product under mixed uncertainties 被引量:1
6
作者 WAN Liangqi CHEN Hongzhuan OUYANG Linhan 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 2019年第2期308-318,共11页
Minimizing the impact of the mixed uncertainties(i.e.,the aleatory uncertainty and the epistemic uncertainty) for a complex product of compliant mechanism(CPCM) quality improvement signifies a fascinating research top... Minimizing the impact of the mixed uncertainties(i.e.,the aleatory uncertainty and the epistemic uncertainty) for a complex product of compliant mechanism(CPCM) quality improvement signifies a fascinating research topic to enhance the robustness.However, most of the existing works in the CPCM robust design optimization neglect the mixed uncertainties, which might result in an unstable design or even an infeasible design. To solve this issue, a response surface methodology-based hybrid robust design optimization(RSM-based HRDO) approach is proposed to improve the robustness of the quality characteristic for the CPCM via considering the mixed uncertainties in the robust design optimization. A bridge-type amplification mechanism is used to manifest the effectiveness of the proposed approach. The comparison results prove that the proposed approach can not only keep its superiority in the robustness, but also provide a robust scheme for optimizing the design parameters. 展开更多
关键词 response surface METHODOLOGY (RSM) HYBRID robust design optimization (HRDO) uncertainty complex product of compliant mechanism (CPCM)
在线阅读 下载PDF
Improvements of marine clay slurries using chemicale-physical combined method(CPCM) 被引量:1
7
作者 Dongqing Wu Wenyu Xu Romy Tjuar 《Journal of Rock Mechanics and Geotechnical Engineering》 SCIE CSCD 2015年第2期220-225,共6页
In this paper, the effectiveness, applicability and validity of chemicalephysical combined methods(CPCMs) for treatment of marine clay (MC) slurries were evaluated. The method CPCM1 combineschemical stabilization ... In this paper, the effectiveness, applicability and validity of chemicalephysical combined methods(CPCMs) for treatment of marine clay (MC) slurries were evaluated. The method CPCM1 combineschemical stabilization and vacuum preloading (VP), while CPCM2 is similar to CPCM1 but includes boththe application of surcharge and use of geo-bags to provide confinement during surcharge preloading.The key advantage of CPCM2 using geo-bags is that the surcharge can be immediately applied on thechemically stabilized slurries. Two types of geo-bags were investigated under simulated land filling anddyke conditions, respectively. The test results show that the shear strength (cu) of treated slurry byCPCM2 is generally much higher than that by CPCM1. Besides, the use of CPCM2 can significantly reducethe treatment time due to the short drainage paths created by geo-bags. Overall, CPCM2 allows fasterconsolidation and higher preloading that help to achieve higher mechanical properties of the stabilizedslurry. There are consistent relationships between cU and water content of slurries treated by CPCM2.Several important observations were also made based on comparisons of experimental data. 2015 Institute of Rock and Soil Mechanics, Chinese Academy of Sciences. Production and hosting byElsevier B.V. All rights reserved. 展开更多
关键词 Chemical e physical combined method(CPCM) Soil improvement Marine clay(MC) slurry Land reclamation Chemical stabilization Vacuum preloading(VP) Geo-bags SURCHARGE
在线阅读 下载PDF
DFT Study of the Solvent Effects on the Structure, UV-Vis Spectra and the Antioxidant Activity of Caffeic Acid Phenethyl Ester and Some of Its Derivatives
8
作者 Olivier Holtomo Mama Nsangou +1 位作者 Jean Jules Fifen Ousmanou Motapon 《Journal of Chemistry and Chemical Engineering》 2013年第10期910-923,共14页
In this study, the antioxidative (3-methyl-2-butenyl caffeate), BC efficiency of CAPE (caffeic acid phenethyl ester) and four of its derivatives (MBC (benzoic caffeate), P3HC (phenethyl-3-hydroxy-cinnamate) a... In this study, the antioxidative (3-methyl-2-butenyl caffeate), BC efficiency of CAPE (caffeic acid phenethyl ester) and four of its derivatives (MBC (benzoic caffeate), P3HC (phenethyl-3-hydroxy-cinnamate) and P4HC (phenethyl-4-hydroxy-cinnamate)) are compared in vacuum and in seven solvents. It turned out that the AA (antioxidant activity) in increasing order was P3HC 〈 P4HC 〈 CAPE 〈 MBC. Effects of solvents on the structure and the antioxidant activity of P3HC, P4HC, BC, MBC and CAPE, were studied at 133LYP/6-31G (d, p) then B3LYP/6-3 I+G (d, p) level of theory using the conductor polarized continuum model methods. Thermodynamically, the authors showed that solvent effects on bond dissociation enthalpy are very weak (within 25 kJ/mol), but sufficient to influence hydrogen bonds, O-H bond lengths and showed the preferential sites of hydrogen atom cleavage. In addition, solvent notably influences and changes the nature of the scavenging process of ROS (reactive oxygen species), favouring by this way the HHAT (homolytic hydrogen atom transfer) in non polar solvents, the SPLET (sequential proton loss electron transfer) in polar solvents. Moreover, in chloroform and for the five molecules studied the SET-PT (sequential electron transfer proton transfer) mechanism is preferred compared to the HHAT, because in this solvent the IP is lower than the BDE. TD-DFT calculations revealed that solvent induce a bathochromic effect (red-shift of the wavelengths) coupled to hyperchromic or hypochromic effects. 展开更多
关键词 CAPE HHAT (homolytic hydrogen atom transfer) SPLET (sequential proton loss electron transfer) SET-PT TD-DFT CPCM B3LYP/6-31+G (d p) B3LYP/6-31+G (d p).
在线阅读 下载PDF
多法斯科连续酸洗—冷轧机组
9
作者 Ludb.,JA 周广荣 《国外钢铁钒钛》 1996年第1期18-26,共9页
关键词 带钢 酸洗 冷轧 CPCM工艺
在线阅读 下载PDF
Structure,Characterization and Thermal Properties of the Form-Stable Paraffin/High-Density Polyethylene/Expanded Graphite/Epoxy Resin Composite PCMs for Thermal Energy Storage 被引量:4
10
作者 MOMBEKI PEA Hamir Johan AN Zhoujian +2 位作者 DU Xiaoze SHI Tianlu ZHANG Dong 《Journal of Thermal Science》 SCIE EI CAS CSCD 2023年第6期2104-2114,共11页
The form-stable paraffin/high-density polyethylene/expanded graphite/epoxy resin composite phase change materials(CPCMs),exhibiting suitable thermal properties,including low melting temperature,high conductivity and h... The form-stable paraffin/high-density polyethylene/expanded graphite/epoxy resin composite phase change materials(CPCMs),exhibiting suitable thermal properties,including low melting temperature,high conductivity and high phase change enthalpy,was developed in this work.Herein,paraffin(PA)was utilized as a core PCM.High-density polyethylene(HDPE)was utilized for the shape stabilization and preventing the PCMs leakage.Expanded graphite(EG)was used to increase its thermal conductivity and act also in the porous supporting material.Epoxy resin(ER)was used to provide flexible encapsulated scaffold morphology and keep a highly tight network structure of the PCMs.However,the physical architecture,the chemical architecture and thermal behavior properties of specimens were investigated by using the spectroscopy and calorimetry techniques.The scanning electron microscope(SEM),X-ray diffraction(XRD)and fourier transform infrared spectrometer FTIR tests have shown good uniformity structure and good compatibility of components.In addition,the thermal conductivity tests revealed that the thermal conductivity of PA,initially 0.31 W/(m·K)improved up to 1.9 times by adding the 6 wt%mass fraction of EG in composite PCMs.Furthermore,the differential scanning calorimeter(DSC)measurements indicated that PA melting enthalpy,initially 231 J/g decreased up to 125 J/g with the increase of the amount of HDPE which was due to the limitation caused by the atomic network constructed by the base material.The thermogravimetric analyzer(TGA)and leakage-proof revealed the enhancement of the degradation of PA with the raise of amount of the HDPE into the CPCMs.Therefore,the proposed form-stable CPCMs are a great candidate for the thermal regulation and thermal energy storage employment. 展开更多
关键词 form-stable cpcms PARAFFIN expanded graphite high density polyethylene epoxy resin thermal energy storage
原文传递
2-硫代黄嘌呤酸解离常数的量子化学理论研究
11
作者 任宏江 李小军 《计算机与应用化学》 CAS CSCD 北大核心 2013年第5期553-556,共4页
采用密度泛函B3LYP方法在6-311+G^(**)级别上对2-硫代黄嘌呤气相和水相中较稳定的两个构型2TX(1,3,7)和2TX(1,3,9)及可能的8种离子构型进行了几何构型全优化和频率分析,水相优化选用IEFPCM模型,单点能计算采用CPCM溶剂模型并选取UAKS空... 采用密度泛函B3LYP方法在6-311+G^(**)级别上对2-硫代黄嘌呤气相和水相中较稳定的两个构型2TX(1,3,7)和2TX(1,3,9)及可能的8种离子构型进行了几何构型全优化和频率分析,水相优化选用IEFPCM模型,单点能计算采用CPCM溶剂模型并选取UAKS空穴方法。为了获得较精确的能量,在MP2/6-311+G^(**)级别下各物种分别在两相中进行了单点能计算。根据所计算的溶剂化吉布斯自由能进一步得到了水相4种相对稳定的离子异构体的pK_a值,理论计算结果与实验值基本一致,从而揭示了水溶剂中2-硫代黄嘌呤的电离活性部位和离子构型的存在形式。 展开更多
关键词 2-硫代黄嘌呤 酸解离常数 密度泛函 IEFPCM模型 CPCM模型
原文传递
上一页 1 下一页 到第
使用帮助 返回顶部