Atomistic Simulations, Meso-Scale Analyses and Experimental Validation of Thermal Properties in Ordinary Portland Cement and Geopolymer Pastes

Antonio Caggiano,Ignacio Peralta,Victor Fachinotti,Guido Goracci,Jorge Dolado

SSRN Electronic Journal（2022）

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摘要

•Heat capacity and conductivity tests are measured in Portland cement pastes and geopolymers.•Energy minimization and molecular dynamics are employed in CSH and NASH phases.•FEM-based meso-scale simulations are upscaling the thermal response from nano-scale.•Mixture theory, Maxwell rule and Genetic Algorithms are combined for optimization aims.

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关键词

Atomistic simulations,Thermal properties,CSH,NASH,OPC-based paste,Geopolymers,ReaxFF,Phonons,Vibrational states,Finite-element-based homogenization,Optimization

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