Using self-consistent field calculation,the new equilibrium morphology of a diblock copolymer melt confined in a brush-covered cylindrical nanopore can be found.
利用自洽场方法研究两嵌段共聚物受限于接枝均聚物链(聚合物刷)圆孔中的自组装相形貌。
Self consistent field (SCF) is widely used to solve the nonlinear eigenvalue problem arising from electronic structure calculations, which is always integrated with the technique so-called charge density mixing to improve the convergence.
电子结构计算中产生的非线性特征值问题通常采用自洽场(SCF)的迭代算法,并结合电荷密度混合技巧改善收敛行为。
Based on the Hartree-Fock SCF calculation model, in order to analyze the importance of Schrdinger equation in discovering the microworld of materials, the quantum chemistry abinito of moleculars H2O and C2H4 are carried out by using Gaussian98W, and it is helpful for u.
针对求解薛定谔方程的Hartree-Fock近似自洽场模型,借助Gaussian98W量子化学计算软件,以H2O和C2H4分子的量子化学从头算为实例,分析了薛定谔方程在揭示物质微观世界的实际应用价值,从而有助于更好地认识薛定谔方程的重要意义。
In quantum mechanics,people always use the Self-Consistent-Field(SCF) algorithms for Hartree-Fock and Kohn-Sham electronic calculations,and improve the convergence with Level-shifting technique or other mixing techniques.
在量子力学中的Hartree-Fock模型以及Kohn-Sham模型里产生的非线性特征值问题,其计算往往采用自洽场(SCF)迭代的算法,结合平移或混合等技巧来改善收敛情况。
A self-consistent field theory (SCFT) for polydisperse polymers grafted to a surface was developed.
建立了表面接枝多分散聚合物的自洽场理论。
The continuum self-consistent field theory on mixtures of flexible polymers and small liquid crystalline molecules is developed.
发展了柔性高分子 /小分子液晶混合物连续自洽场理论 。
In this thesis, inhomogeneous polymer systems are studied on the basis of self-consistent field theory for obtaining ordered morphologies.
本文采用自洽场理论(SCFT)和Cahn-Hilliard-Cook(CHC)方程分别研究了非均相聚合物体系的平衡态自组织结构以及二元共混聚合物的非等温相分离动力学,主要结果如下:1、建立了适用于任意拓扑结构的支化嵌段共聚物的自洽场方程组,并将其应用于预测H型、π型以及杂臂三种类型的α,ω支化嵌段共聚物的自组织分相结构。
Imidazol1ylacetic Acid: SCRF Studies on its Neutral Form \=and Zwitterion;
咪唑-1-乙酸:中性分子及两性离子的自洽反应场研究
The solvent effects on the tautomeric equilibrium are investigated Onsager self consistent reaction field(SCRF) model.
在气相及甲苯、氯仿、乙腈和水等溶剂中对２，６－二巯基吡啶及其硫酮式互变异构体进行了ＨＦ／６－３１Ｇ＊＊水平上的优化，其中溶液中的计算采用Ｏｎｓａｇｅｒ自洽反应场（ＳＣＲＦ）模型。
MCSCF (Multiconfiguration Self-Consistent Field
）多构型自洽场理论
self-consistent field approximation in quantum mechanics
量子力学的自洽场近似法
Self-assembling of Amphiphilic Macromolecules:Self-consistent Field Theory
基于自洽场理论两亲高分子自组装的研究
The procedure for calculating the gi's is called the Hartree self-consistent-field method.
计算这些gi的步骤叫做哈特力自洽场法。
Studies on the Interactions in the Systems of Polymer Brushes by Self-Consistent-Field Theory;
高分子刷体系中相互作用的自洽场研究
The Study on the Self-Assembly of Confined Diblock Copolymer Melt Using Self-Consistent Field Theory;
自洽场理论对受限二嵌段共聚物熔融体自组装的研究
INVESTIGATION OF HYDROGEN BOND FORMATION BETWEEN ISONITRILES AND HYDROXYL COMPOUNDS BY SCF MO METHODS
异腈与羟基化合物形成氢?的自洽场分子轨道法研究
The program of Ab Initio LCAO SCF MO Calculations Using GTF as Basis Sets
以高斯函数为基组的自洽场分子轨道从头计算程序
Phase Separation of Multi-Block Copolymers and Shape Transformation of Vesicles Simulated by Self-Consistent Field Theory;
多嵌段共聚物的相分离和囊泡形状的自洽场理论研究
Self–Consistent Field Theory and Kinetics of Non–isothermal Phase Separation for Polymeric Complex Fluids;
聚合物复杂流体的自洽场理论与非等温相变动力学
Self-consistent Field Theory Study on the Phase Separation and Gelation Transition in Physically Associating Polymer Solution;
自洽场理论对物理缔合高分子溶液的相分离及凝胶化转变的研究
Phase Separation Morphologies and Phase Diagrams of Block Copolymers by Self-consistent Mean Field Theory;
嵌段共聚物的微相分离形态及相图自洽场理论研究
Self-consistent Field Lattice Theory Study on the Clustering and Phase Separation in Physically Associating Polymer Solutions;
格子自洽场理论对物理缔合高分子溶液的胶束化和相分离的研究
Self-consistent Field Lattice Model Study of the Phase Behavior of Physically Associating Polymer Solutions
物理缔合高分子溶液体系相行为的格子自洽场研究
Theoretical Study on Phase Behaviors and Rheological Properties of Complex Block Copolymers
复杂嵌段共聚物相行为与力学性能的自洽场理论研究
to enter into the spirit of an occasion
(使自己)同某一个场合的气氛相融洽
The Self-consistent Mean Field Theoretic Simulation for the Self-assembly of ABCBA Linear Pentablock Copolymer;
ABCBA五嵌段线性共聚物自组装的自洽平均场模拟
The Self-consistent Mean Field Simulation for the Self-assembly of ABA Amphiphilic Triblock Copolymer in Dilute Solution;
ABA两亲性三嵌段共聚物在稀溶液中自组装的自洽平均场模拟