Hydration Mechanism of Reactive and Passive Dicalcium Silicate Polymorphs from Molecular Simulations

2015 ◽  
Vol 119 (34) ◽  
pp. 19869-19875 ◽  
Author(s):  
Qianqian Wang ◽  
Hegoi Manzano ◽  
Yanhua Guo ◽  
Iñigo Lopez-Arbeloa ◽  
Xiaodong Shen
Keyword(s):  
Molecular Simulations ◽  
Dicalcium Silicate ◽  
Hydration Mechanism

Microstructural characterization of laser-melted/roller-quenched dicalcium silicate

1988 ◽  
Vol 46 ◽  
pp. 582-583
Author(s):  
C. J. Chan ◽  
K. R. Venkatachari ◽  
W. M. Kriven ◽  
J. F. Young
Keyword(s):  
Particle Size ◽  
Raw Materials ◽  
Shape Change ◽  
Microstructural Characterization ◽  
Particle Size Effect ◽  
Dicalcium Silicate ◽  
Laser Melting ◽  
Uniform Size ◽  
Cell Shape Change ◽  
Wide Range

Dicalcium silicate (Ca2SiO4) is a major component of Portland cement. It has also been investigated as a potential transformation toughener alternative to zirconia. It has five polymorphs: α, α'H, α'L, β and γ. Of interest is the β-to-γ transformation on cooling at about 490°C. This transformation, accompanied by a 12% volume increase and a 4.6° unit cell shape change, is analogous to the tetragonal-to-monoclinic transformation in zirconia. Due to the processing methods used, previous studies into the particle size effect were limited by a wide range of particle size distribution. In an attempt to obtain a more uniform size, a fast quench rate involving a laser-melting/roller-quenching technique was investigated.The laser-melting/roller-quenching experiment used precompacted bars of stoichiometric γ-Ca2SiO4 powder, which were synthesized from AR grade CaCO3 and SiO2xH2O. The raw materials were mixed by conventional ceramic processing techniques, and sintered at 1450°C. The dusted γ-Ca2SiO4 powder was uniaxially pressed into 0.4 cm x 0.4 cm x 4 cm bars under 34 MPa and cold isostatically pressed under 172 MPa. The γ-Ca2SiO4 bars were melted by a 10 KW-CO2 laser.

Split the Charge Difference in Two! a Rule of Thumb for Adding Proper Amounts of Ions in MD Simulations

2020 ◽  
Author(s):  
Matías R. Machado ◽  
Sergio Pantano
Keyword(s):  
Molecular Dynamics ◽  
Ionic Strength ◽  
Molecular Simulations ◽  
Md Simulations ◽  
Good Practices ◽  
Rule Of Thumb ◽  
Ionic Concentrations

<p> Despite the relevance of properly setting ionic concentrations in Molecular Dynamics (MD) simulations, methods or practical rules to set ionic strength are scarce and rarely documented. Based on a recently proposed thermodynamics method we provide an accurate rule of thumb to define the electrolytic content in simulation boxes. Extending the use of good practices in setting up MD systems is promptly needed to ensure reproducibility and consistency in molecular simulations.</p>

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Unimolecular Dissociation ◽  
Point Energy ◽  
Rotational Degrees Of Freedom ◽  
The Difference ◽  
Nuclear Effects

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>

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