partition density

partition density的基本解释

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分离密度, 分配比重, 分配密度

与partition density相关的网络例句 [注：此内容来源于网络，仅供参考]

In the present study, Hartree-Fock and Density Functional Theory with different basis sets were employed to calculate the structural and thermodynamic parameters of 66 thiophenyl, phenyl sulfoxide and phenylsulfonyl cycloalkane carboxylates. With the statistic software SPSS11.5 for windows and GQSARF2.0, the QSAR models relating physicochemical properties of these compounds to their structural and thermodynamic parameters were successfully obtained, using multiple stepwise regression method. The physicochemical properties observed in this work include octanol/water partition coefficient, chromatographic capacity index, toxicity (EC50 and LC50), and solubility etc.

本文采用从头算方法中的Hartree-Fock 方法、密度泛函理论方法(Density functional theory，简称DFT)中的不同基组，计算了苯硫基、苯亚砜基和苯砜基含硫芳香羧酸酯三类共66 个化合物的结构参数和热力学参数，利用SPSS11.5 for windows 统计软件和GQSARF2.0 软件，采用多元逐步回归法拟合得到与溶质-溶剂相互作用有关的物理化学性质与结构参数和热力学参数之间的QSAR 方程，这些物理化学性质包括辛醇/水分配系数、色谱容量因子、毒性(EC50和LC50)、溶解度等。

By CT scanning,it is light density mostly with,but only small department has no average density;Its border is sharp with outer plate deletion mostly,inner plate changes gracile,and it is found partition and high density blotch in expansion on bone matrix defect area.

结果 6例患者，均单发；X线为圆形或类圆形软组织密度骨质缺损区，边界清晰；CT表现为病灶密度不均匀，以等密度为主，膨胀性颅骨破坏区边缘锐利，外板部缺失，内板变薄，内有高密度斑点及分隔。

Density Functional Theory method was used to optimize the geometries of 209 PCDE molecules, 209 PBDE molecules and 75 PCDD molecules at the B3LYP/6-31G* level. Using computed structural parameters as theoretical descriptors, the forward stepwise multiple regression technique was adopted to obtain QSPR models of environmental partition properties for these POPs by using GQSARF 2.0 and SPSS12.0 for windows programs. The obtained QSPR models are as follows:(1) QSPR models for predicting subcooled liquid vapor pressure, n-octanol/water partition coefficients lgK_(ow and subcooled liquid water solubilities -lgS_(w,l of PCDEs, of which correlative coefficients (R~2) are 0.988, 0.958 and 0.959 and the root-mean-square-error of estimation are 0.134, 0.116 and 0.327 respectively.(2) QSPR models of lgPL and n-octanol/air partition coefficients lgK_(oa for PBDEs, which both contain three structural parameters. The values of R2 for the two models are both 0.997 while the values of RMSEE are 0.073 and 0.062 respectively.(3) QSPR models of lgKow and–lgS_ for PCDEs, which both have one variable (mean molecular polarizability,α). The values of R~2 for the two models are 0.978 and 0.866 and the values of RMSEE are 0.300 and 0.270 respectively.(4) The molecular structures of 24 substituted naphthaline compounds were optimized using Hartree-Fock and DFT methods at four different levels and the same means was used to obtain four three-parameter (EHOMO, q~+ andα) QSPR models of lgK_. The model at the HF/6-311G** level is the best one of which R2 is 0.9662 and RMSEE is 0.380.(5) QSPR study for environmental partition properties of PCDEs was also performed using position of Cl substitution method in which simple parameters of substitution position were taken as descriptors. The multiple linear regression was performed with GQSARF 2.0 and SSPS 12.0 for windows programs to obtain QSPR models of lgP_L, lgK_ and–lgS_ for PCDEs of which R~2 are 0.991, 0.983 and 0.965 and RMSEE are 0.311, 0.100 and 0.300 respectively.

采用密度泛函理论方法在B3LYP/6-31G*水平上对PCDEs、PBDEs和PCDDs的分子结构进行了全优化计算，以计算得到的量子化学参数作为理论描述符，采用GQSARF 2.0和SPSS 12.0 for windows统计程序进行正向逐步回归分析，建立了这些POPs的环境分配性质的QSPR模型：(1) PCDEs的过冷液体蒸汽压、正辛醇/水分配系数lgK_(ow和水溶解度-lgS_(w，l的QSPR模型，这3个QSPR模型的相关系数(R2)分别为0.988、0.958和0.959，估计的均方根误差分别为0.134、0.116和0.327；(2) PBDEs的lgPL和正辛醇/空气分配系数lgK_(oa的QSPR模型，这两个模型都包含三个分子结构参数，其R~2都为0.997，RSMEE分别为0.073和0.062；(3) PCDDs类化合物的lgK_和-lgS_w的QSPR模型，两个模型都只含一个变量，其R~2分别为0.978和0.866，RSMEE分别为0.300和0.270；(4)采用Hartree-Fock和DFT方法，在4种不同水平上优化计算了24个取代萘系列化合物的分子结构，采用上述同样的方法分别建立了四种水平上的三变量lgK_模型，通过比较得到，在HF/6-311G**水平计算得到的模型最好，R为0.966，RSMEE为0.380；(5)同时，采用氯原子取代位置方法对PCDEs的环境分配性质进行QSPR研究，建立了PCDEs的lgPL、lgK_和-lgS_的QSPR模型，其R~2分别为0.991、0.983和0.965，RSMEE分别为0.110、0.100和0.300。

与partition density相关的网络解释 [注：此内容来源于网络，仅供参考]

partition function：分配函数

partition density 分配密度 | partition function 分配函数 | partition isotherm 分配等温线;等温分配