Deconstructing Water Sorption Isotherms in Cement Pastes by Lattice Density Functional Theory Simulations

2021 ◽  
Author(s):  
Yao Zhang ◽  
Han Liu ◽  
Cheng Zhao ◽  
J. Woody Ju ◽  
Mathieu Bauchy
Keyword(s):  
Density Functional Theory ◽  
Water Sorption ◽  
Density Functional ◽  
Sorption Isotherms ◽  
Functional Theory ◽  
Cement Pastes ◽  
Lattice Density ◽  
Lattice Density Functional Theory ◽  
Water Sorption Isotherms

Modeling Swelling Behavior of Thermoresponsive Polymer Brush with Lattice Density Functional Theory

Langmuir ◽  
2014 ◽  
Vol 30 (14) ◽  
pp. 4040-4048 ◽  
Author(s):  
Cheng Lian ◽  
Le Wang ◽  
Xueqian Chen ◽  
Xia Han ◽  
Shuangliang Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Polymer Brush ◽  
Swelling Behavior ◽  
Thermoresponsive Polymer ◽  
Functional Theory ◽  
Lattice Density ◽  
Lattice Density Functional Theory

Possible Way to Study Cononsolvency in Confinement: A Lattice Density Functional Theory Approach

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11446-11456 ◽  
Author(s):  
Xueqian Chen ◽  
Wei Feng ◽  
Xia Han ◽  
Honglai Liu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory ◽  
Lattice Density ◽  
Lattice Density Functional Theory

Substrate Effect on the Phase Behavior of Polymer Brushes with Lattice Density Functional Theory

2014 ◽  
Vol 23 (9) ◽  
pp. 575-582 ◽  
Author(s):  
Cheng Lian ◽  
Xueqian Chen ◽  
Shuangliang Zhao ◽  
Wenjie Lv ◽  
Xia Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Phase Behavior ◽  
Polymer Brushes ◽  
Density Functional ◽  
Substrate Effect ◽  
Functional Theory ◽  
Lattice Density ◽  
Lattice Density Functional Theory

scholarly journals Recent Progress in Lattice Density Functional Theory

Computation ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 66 ◽  
Author(s):  
T. S. Müller ◽  
W. Töws ◽  
G. M. Pastor
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Particle Density ◽  
Lattice Models ◽  
Energy Functional ◽  
Real Space ◽  
Functional Theory ◽  
Single Particle Density ◽  
Lattice Density ◽  
Lattice Density Functional Theory

Recent developments in the density-functional theory of electron correlations in many-body lattice models are reviewed. The theoretical framework of lattice density-functional theory (LDFT) is briefly recalled, giving emphasis to its universality and to the central role played by the single-particle density-matrix γ . The Hubbard model and the Anderson single-impurity model are considered as relevant explicit problems for the applications. Real-space and reciprocal-space approximations to the fundamental interaction-energy functional W [ γ ] are introduced, in the framework of which the most important ground-state properties are derived. The predictions of LDFT are contrasted with available exact analytical results and state-of-the-art numerical calculations. Thus, the goals and limitations of the method are discussed.

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