Journal ArticleDOI
Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation
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In this paper, the hydration inhibition mechanism of gypsum (CaSO4·2H2O) on tricalcium aluminate (C3A) was investigated.Abstract:
To understand the hydration inhibition mechanism of gypsum (CaSO4·2H2O) on tricalcium aluminate (C3A), the very early hydration process of C3A in the presence of CaSO4·2H2O was investigated by Reax...read more
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Theoretical investigation on the formation mechanism of carbonate ion in microbial self-healing concrete: Combined QC calculation and MD simulation
TL;DR: In this paper , the formation mechanism of CO32− in MSHC was investigated by quantum chemical calculation and molecular dynamics simulation, which showed that carbonic acid (H2CO3) tended to decompose through the concerted mechanism rather than the stepwise mechanism in the neutral condition, and the calculated reaction energy barrier and reaction rate constant were in good agreement with experimental values reported in the literature.
Journal ArticleDOI
Transformation mechanism of carbamic acid elimination and hydrolysis reaction in microbial self-healing concrete
TL;DR: In this article , the transformation mechanism of NH2COOH elimination and hydrolysis in neutral and basic conditions was investigated by quantum chemical calculation, and the results showed that NH 2 COH mainly existed in the form of trans-NH 2 COOH configuration in the liquid phase at room temperature.
Journal ArticleDOI
The Mechanism of Anticorrosion Performance and Mechanical Property Differences between Seawater Sea-Sand and Freshwater River-Sand Ultra-High-Performance Polymer Cement Mortar (UHPC)
Tianyu Li,Xin Sun,Fangying Shi,Zhe-Wei Zhu,Dezhi Wang,Huiwen Tian,Xiaoyan Liu,Xunhuan Lian,Tengfei Bao,Baorong Hou +9 more
TL;DR: In this paper , a comparison between sea-sand concrete and freshwater river-sand ultra-high-performance polymer cement mortar (FRUHPC) with the same mixing ratio was conducted.
References
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Journal ArticleDOI
VMD: Visual molecular dynamics
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Journal ArticleDOI
Methods of Conjugate Gradients for Solving Linear Systems
TL;DR: An iterative algorithm is given for solving a system Ax=k of n linear equations in n unknowns and it is shown that this method is a special case of a very general method which also includes Gaussian elimination.
Journal ArticleDOI
ReaxFF: A Reactive Force Field for Hydrocarbons
TL;DR: In this paper, a force field for large-scale reactive chemical systems (1000s of atoms) is proposed. But the force field does not have Coulomb and Morse potentials to describe nonbond interactions between all atoms.
Journal ArticleDOI
CORRIGENDUM: Quantum Limit of Quality Factor in Silicon Micro and Nano Mechanical Resonators
Shirin Ghaffari,Saurabh A. Chandorkar,Shasha Wang,Eldwin J. Ng,Chae Hyuck Ahn,Vu A. Hong,Yushi Yang,Thomas W. Kenny +7 more
TL;DR: In this article, the authors describe the physics that gives rise to the quantum limit to the Q-f product, explain design strategies for minimizing other dissipation sources, and present new results from several different resonators that approach the limit.