The initial stages of cement hydration at the molecular level
Cement hydration is crucial for the strength development of cement-based materials;
however, the mechanism that underlies this complex reaction remains poorly understood at …
however, the mechanism that underlies this complex reaction remains poorly understood at …
Hydration reactivity difference between dicalcium silicate and tricalcium silicate revealed from structural and Bader charge analysis
Cement hydration is the underlying mechanism for the strength development in cement-
based materials. The structural and electronic properties of calcium silicates should be …
based materials. The structural and electronic properties of calcium silicates should be …
Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid–A first-principles outlook
Formaldehyde and formic acid (in its vapor form) are considered as target vapors in the
current study, and the ability of graphdiyne nanosheet to detect target vapors is scrutinized …
current study, and the ability of graphdiyne nanosheet to detect target vapors is scrutinized …
Modeling of inert gas sensors using first principles methods
A Majid, B Khadim, M Alkhedher, S Haider… - IEEE Sensors …, 2023 - ieeexplore.ieee.org
The detection of inert gases is difficult due to their inactive nature, which makes the
preparation of the applicable gas sensor a challenging task. This work reports …
preparation of the applicable gas sensor a challenging task. This work reports …
Dynamics of Energy Transfer between Nanoscale Aluminum/Aluminum Oxide Particles and Nitrogen Gas in the Noncontinuum Regime
The dynamics of energy transfer between aluminum/aluminum oxide nanoparticles and
nitrogen gas in the noncontinuum regime is investigated using a multiscale modeling …
nitrogen gas in the noncontinuum regime is investigated using a multiscale modeling …
Substrate‐Adatom Interface Engineering of Transition Metal Decorated Boron‐Doped Graphene Sheet for Enhanced Adsorption of Xe and Kr–A Systematic Ab initio …
A Pazhedath - Advanced Theory and Simulations, 2021 - Wiley Online Library
Efficient adsorption and segregation of Xe and Kr gases are of high importance in
commercial and nuclear industries. Systematic ab initio calculations reveal that transition …
commercial and nuclear industries. Systematic ab initio calculations reveal that transition …
Study of physisorption of aromatic molecules on hydroxylated α-SiO2 (0 0 1) surface using dispersion-corrected density functional theory
X Wang - Computational and Theoretical Chemistry, 2023 - Elsevier
In this work, the interactions are investigated in a series of aromatic molecules adsorbed on
hydroxylated (0 0 1) surface of α-SiO 2 using density functional theory with dispersion …
hydroxylated (0 0 1) surface of α-SiO 2 using density functional theory with dispersion …
Scaling and classification of ion-substrate interaction
The strength of ion-specific interaction with substrates usually demonstrates coverage
dependence, which is studied in this work with a focus on alkali (-earth) and transition-metal …
dependence, which is studied in this work with a focus on alkali (-earth) and transition-metal …
Ethylene adsorption on Ag (111), Rh (111) and Ir (111) by (meta)-GGA based density functional theory calculations
P Chen, B Zhang, X Gu, W Lic - Chinese Journal of Chemical Physics, 2019 - pubs.aip.org
Accurate description of the adsorption process of reactants on metal surfaces from theory is
crucial for mechanistic understanding of activity and selectivity of metal catalysts, but it …
crucial for mechanistic understanding of activity and selectivity of metal catalysts, but it …
基于密度泛函理论的硅酸钙水化活性差异研究
齐冲冲， 徐新杭， 陈秋松 - International Journal of Minerals …, 2022 - ijmmm.ustb.edu.cn
中文摘要水泥水化是水泥基材料强度产生的根本原因. 通过阐明硅酸钙的结构特性和电子性质
可以揭示其水化活性的差异. 本文通过密度泛函理论对β-C 2 S 和M3-C 3 S 进行了综合比较 …
可以揭示其水化活性的差异. 本文通过密度泛函理论对β-C 2 S 和M3-C 3 S 进行了综合比较 …