Recent advances in classical density functional theory for associating and polyatomic molecules

Emborsky C.P.; Feng Z.; Cox K.R.; Chapman W.G.

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Recent advances in classical density functional theory for associating and polyatomic molecules

机译：缔合和多原子分子经典密度泛函理论的最新进展

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The function and stability of macromolecular systems, important in industrial and biological processes, are governed not only by molecular size and shape, but also by temperature-dependent hydrogen bonding forces and hydrophobicity of the system. Such processes can be found in many facets of chemistry and biology, most notably in self-assembly processes such as the formation of membranes and micelles in liquid or surfactant solutions, structuring in polymeranoparticle systems and the folding of proteins into stable, functional complexes.We explore the range of capabilities to model such systems through classical density functional theory. Examples demonstrate capabilities of providing molecular insight into properties and structure of branched copolymeranoparticle systems, surfactant systems, and grafted polymers. Further opportunities to extend the theories to supramolecular assemblies and to create hybrid approaches with molecular simulation are discussed.

机译：在工业和生物过程中很重要的大分子系统的功能和稳定性，不仅取决于分子的大小和形状，还取决于与温度相关的氢键合力和系统的疏水性。这种过程可以在化学和生物学的许多方面找到，最值得注意的是在自组装过程中，例如在液体或表面活性剂溶液中形成膜和胶束，在聚合物/纳米颗粒系统中结构化以及将蛋白质折叠成稳定的功能复合物我们探索通过经典密度泛函理论对此类系统进行建模的功能范围。实例证明了提供分子知识来了解支链共聚物/纳米颗粒体系，表面活性剂体系和接枝聚合物的性质和结构的能力。讨论了将理论扩展到超分子组装以及创建分子模拟混合方法的其他机会。

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《Fluid Phase Equilibria》 |2011年第1期|共16页
作者
Emborsky C.P.; Feng Z.; Cox K.R.; Chapman W.G.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Classical density functional theory; Complex fluids; Lipid bilayer; Nanocomposites; Statistical mechanics; Surfactants;

机译：经典密度泛函理论;复杂流体;脂质双层;纳米复合材料;统计力学;表面活性剂;

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1. Recent advances in classical density functional theory for associating and polyatomic molecules [J] . Emborsky C.P., Feng Z., Cox K.R., Fluid Phase Equilibria . 2011,第1期

机译：缔合和多原子分子经典密度泛函理论的最新进展
2. Direct calculation of anharmonic vibrational states of polyatomic molecules using density functional theory: spectroscopic tests of recently developed functionals [J] . Wright NJ., Tozer DJ., Gerber RB. Chemical Physics Letters . 2000,第1a3期

机译：使用密度泛函理论直接计算多原子分子的非谐振动态：最近开发的泛函的光谱测试
3. Direct calculation of anharmonic vibrational states of polyatomic molecules using density functional theory: spectroscopic tests of recently developed functionals [J] . Wright NJ., Tozer DJ., Gerber RB. Chemical Physics Letters . 2000,第1a3期

机译：使用密度泛函理论直接计算多原子分子的非谐振动态：最近开发的泛函的光谱测试
4. Modelling of Interfacial Tension and Adsorption of Inhomogeneous Systems with Classical Density Functional Theory [C] . E. L. Camacho Vergara, X. Liang, G. M. Kontogeorgis AIChE Annual Meeting . 2018

机译：经典密度函数理论建模界面张力和非均匀系统吸附
5. A DENSITY FUNCTIONAL THEORY OF POLYATOMIC FREEZING. [D] . MCCOY, JOHN. 1986

机译：政治冻结的密度泛函理论。
6. Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory Quantum Theory of Atoms in Molecules and Electron Localization Function [O] . Nicholas Dimakis, Isaiah Salas, Luis Gonzalez, 2019

机译：密度泛函理论分子中原子的量子论和电子局部化函数检验Li和Na在石墨烯和氧化石墨烯上的吸附
7. Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range [O] . Llovell, F, Galindo, A, Blas, FJ, 2010

机译：基于统计缔合流体理论的可变范围电位预测链分子流体混合物表面张力和界面性质的经典密度泛函理论
8. Research Directed at Developing a Classical Theory to Describe Isotope Separation of Polyatomic Molecules Illuminated by Intense Infrared Radiation. Final Report, May 7-September 30, 1979, Extension December 31, 1979 [R] . Lamb, W. E. 1981

机译：研究旨在开发一种经典理论来描述强红外辐射照射的多原子分子的同位素分离。最终报告，1979年5月7日至9月30日，延长1979年12月31日

Recent advances in classical density functional theory for associating and polyatomic molecules

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