Turning CO2 into 3D-Printed Concrete via Integrated Machine Learning, Simulations, and Experiments
This objective of this research is to decipher the fundamental knowledge required to accelerate the design of a new 3D-printable portlandite-based cementitious binder that permits CO2 uptake. Toward this end, this research aims: (i) to understand, control, and optimize the rheology of concentrated portlandite suspensions to enable printability, (ii) to refine portlandite carbonation routes at ambient temperature to maximize CO2 uptake to accelerate the carbonation kinetics, and (iii) to discover new multi-material 3D-printed metastructures with high load-bearing capability and optimal strength-to-weight ratio. This research relies on an iterative closed-loop integration of simulation (i.e., from electrons to continua), experimental, and machine learning activities that mutually inform and advance each other. The synergy between experimental and computational approaches will shed new light on interfacial reaction processes of mineral sorbents. This project will also advance the state of the art in our understanding of the rheology of concentrated suspensions, and elucidate the molecular design principles behind the discovery of polymers that permit the printability of concentrated slurries. Finally, by pioneering machine-learning-informed multi-material 3D-printing, this research will develop new methods to optimize the geometry and spatial distribution of metastructures that are light, stiff, and strong. Overall, by marrying the benefits of CO2 mineralization and 3D-printing, this work will result in pioneering intellectual contributions to accelerate the design of transformative construction materials with desirable properties and low carbon impact.
Publications
Investigation of Carbonation Kinetics in Carbonated Cementitious Materials by Reactive Molecular Dynamics Simulations
L. Qin, Q. Xie, J. Bao, G. Sant, T. Chen, P. Zhang, D. Niu, X. Gao, and M. Bauchy
6/24/2024
Effects of temperature and CO2 concentration on the early stage nucleation of calcium carbonate by reactive molecular dynamics simulations
L. Qin, J. Yang, J. Bao, G. Sant, S. Wang, P. Zhang, X. Gao, H. Wang, Q. Yu, D. Niu, and M. Bauchy
6/17/2024
Unveiling the effect of composition on nuclear waste immobilization glasses’ durability by nonparametric machine learning
Y. Song, X. Lu, K. Wang, J. V. Ryan, M. M. Smedskjaer, J. D. Vienna, and M. Bauchy
4/15/2024
De Novo Atomistic Discovery of Disordered Mechanical Metamaterials by Machine Learning
H. Liu, L. Li, Z. Wei, M. M. Smedskjaer, X. R. Zheng, and M. Bauchy
1/25/2024
Predicting rare earth elements concentration in coal ashes with multi-task neural networks
Y. Song, Y. Zhao, A. Ginella, B. Gallagher, G. Sant, and M. Bauchy
1/1/2024
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation
C. Zhao, J. Yu, X. Chen, Q. Wu, W. Zhou, and M. Bauchy
10/9/2023
Fly ash degree of reaction in hypersaline NaCl and CaCl2 brines: Effects of calcium-based additives
M. Collin, Y. Song, D. P. Prentice, R. A. Arnold, K. Ellison, D. A. Simonetti, M. Bauchy, and G. N. Sant
10/1/2023
Electrosteric Control of the Aggregation and Yielding Behavior of Concentrated Portlandite Suspensions
S. Bhagavathi Kandy, N. Neithalath, M. Bauchy, A. Kumar, E. Garboczi, T. Gaedt, S. Srivastava, and G. Sant
7/18/2023
End-to-end differentiability and tensor processing unit computing to accelerate materials’ inverse design
H. Liu, Y. Liu, K. Li, Z. Zhao, S. S. Schoenholz, E. D. Cubuk, P. Gupta, and M. Bauchy
7/13/2023
Learning molecular dynamics: predicting the dynamics of glasses by a machine learning simulator
H. Liu, Z. Huang, S. S. Schoenholz, E. D. Cubuk, M. M. Smedskjaer, Y. Sun, W. Wang, and M. Bauchy
1/1/2023
Deciphering a structural signature of glass dynamics by machine learning
H. Liu, M. M. Smedskjaer, and M. Bauchy
12/20/2022
New insights into the early stage nucleation of calcium carbonate gels by reactive molecular dynamics simulations
L. Qin, X. Mao, Y. Cui, J. Bao, G. Sant, T. Chen, P. Zhang, X. Gao, and M. Bauchy
12/15/2022
Interpreting the Strength Activity Index of Fly Ash with Machine Learning
Y. Song, S. Zhang, K. Wang, C. Jin, G. Sant, and M. Bauchy
11/28/2022
Ultrafast stiffening of concentrated thermoresponsive mineral suspensions
S. Bhagavathi Kandy, I. Mehdipour, N. Neithalath, A. Kumar, M. Bauchy, E. Garboczi, S. Srivastava, T. Gaedt, and G. Sant
9/1/2022
Resolving the Conflict between Strength and Toughness in Bioactive Silica–Polymer Hybrid Materials
W. Fan, T. Du, A. Droce, L. R. Jensen, R. E. Youngman, X. Ren, L. Gurevich, M. Bauchy, P. Kristensen, B. Xing, D. Yu, and M. M. Smedskjaer
6/9/2022
Beyond the Average: Spatial and Temporal Fluctuations in Oxide Glass-Forming Systems
K. A. Kirchner, D. R. Cassar, E. D. Zanotto, M. Ono, S. H. Kim, K. Doss, M. L. Bødker, M. M. Smedskjaer, S. Kohara, L. Tang, M. Bauchy, C. J. Wilkinson, Y. Yang, R. S. Welch, M. Mancini, and J. C. Mauro
5/5/2022
Stochastic Micromechanical Damage Model for Porous Materials under Uniaxial Tension
F. Rao, L. Tang, Y. Li, G. Ye, C. Hoover, Z. Zhang, and M. Bauchy
4/1/2022
Finding defects in disorder: Strain-dependent structural fingerprint of plasticity in granular materials
S. Xiao, H. Liu, E. Bao, E. Li, C. Yang, Y. Tang, J. Zhou, and M. Bauchy
12/13/2021
Predicting Fracture Propensity in Amorphous Alumina from Its Static Structure Using Machine Learning
T. Du, H. Liu, L. Tang, S. S. Sørensen, M. Bauchy, and M. M. Smedskjaer
11/1/2021
EBOD: An ensemble-based outlier detection algorithm for noisy datasets
B. Ouyang, Y. Song, Y. Li, G. Sant, and M. Bauchy
11/1/2021
Controls on CO2 Mineralization Using Natural and Industrial Alkaline Solids under Ambient Conditions
E. C. La Plante, I. Mehdipour, I. Shortt, K. Yang, D. Simonetti, M. Bauchy, and G. N. Sant
8/4/2021
Topological origin of phase separation in hydrated gels
C. Zhao, W. Zhou, Q. Zhou, Z. Wang, G. Sant, L. Guo, and M. Bauchy
5/1/2021
Predicting the early-stage creep dynamics of gels from their static structure by machine learning
H. Liu, S. Xiao, L. Tang, E. Bao, E. Li, C. Yang, Z. Zhao, G. Sant, M. M. Smedskjaer, L. Guo, and M. Bauchy
5/1/2021
Deconstructing water sorption isotherms in cement pastes by lattice density functional theory simulations
Y. Zhang, H. Liu, C. Zhao, J. W. Ju, and M. Bauchy
4/24/2021
New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study
Y. Zhang, Q. Zhou, J. W. Ju, and M. Bauchy
3/1/2021
Using machine learning to predict concrete’s strength: learning from small datasets
B. Ouyang, Y. Song, Y. Li, F. Wu, H. Yu, Y. Wang, Z. Yin, X. Luo, G. Sant, and M. Bauchy
2/17/2021
Artificial intelligence and machine learning in glass science and technology: 21 challenges for the 21st century
V. Venugopal, S. Bishnoi, S. Singh, M. Zaki, H. S. Grover, M. Bauchy, M. Agarwal, and N. M. A. Krishnan
2/15/2021
Machine Learning Enables Rapid Screening of Reactive Fly Ashes Based on Their Network Topology
Y. Song, K. Yang, J. Chen, K. Wang, G. Sant, and M. Bauchy
2/8/2021
New insights into the mechanisms of carbon dioxide mineralization by portlandite
G. Falzone, I. Mehdipour, N. Neithalath, M. Bauchy, D. Simonetti, and G. Sant
1/19/2021
Saline Water-Based Mineralization Pathway for Gigatonne-Scale CO2Management
E. C. La Plante, D. A. Simonetti, J. Wang, A. Al-Turki, X. Chen, D. Jassby, and G. N. Sant
1/12/2021
The role of gas flow distributions on CO2 mineralization within monolithic cemented composites: coupled CFD-factorial design approach
I. Mehdipour, G. Falzone, D. Prentice, N. Neithalath, D. Simonetti, and G. Sant
1/1/2021
Atomic Dislocations and Bond Rupture Govern Dissolution Enhancement under Acoustic Stimulation
L. Tang, S. Dong, R. Arnold, E. C. La Plante, J. C. Vega-Vila, D. Prentice, K. Ellison, A. Kumar, N. Neithalath, D. Simonetti, G. Sant, and M. Bauchy
12/1/2020
Temperature-Induced Aggregation in Portlandite Suspensions
S. Bhagavathi Kandy, I. Mehdipour, N. Neithalath, M. Bauchy, E. Garboczi, S. Srivastava, T. Gaedt, and G. Sant
8/17/2020
Mineral Dissolution under Electric Stimulation
Y. Hsiao, X. Chen, E. C. La Plante, A. Kumar, M. Bauchy, D. Simonetti, D. Jassby, J. Israelachvili, and G. Sant
7/2/2020
Precipitation of calcium–alumino–silicate–hydrate gels: The role of the internal stress
C. Zhao, W. Zhou, Q. Zhou, Y. Zhang, H. Liu, G. Sant, X. Liu, L. Guo, and M. Bauchy
7/1/2020
Role of Internal Stress in the Early-Stage Nucleation of Amorphous Calcium Carbonate Gels
Q. Zhou, T. Du, L. Guo, G. Sant, and M. Bauchy
6/25/2020
Dispersing nano- and micro-sized portlandite particulates via electrosteric exclusion at short screening lengths
J. Timmons, I. Mehdipour, S. Gao, H. Atahan, N. Neithalath, M. Bauchy, E. Garboczi, S. Srivastava, and G. Sant
1/1/2020
How clay particulates affect flow cessation and the coiling stability of yield stress-matched cementing suspensions
I. Mehdipour, H. Atahan, N. Neithalath, M. Bauchy, E. Garboczi, and G. Sant
1/1/2020
View All Publications
Research Highlights
Saline Water-based Mineralization Pathway for Gigatonne-scale CO2 Management
Gaurav Sant (UCLA)
9/18/2024
Resolving the Conflict between Strength and Toughness in Bioactive Silica-Polymer Hybrid Materials
Mathieu Bauchy (UCLA)
9/18/2024
Investigation of Carbonation Kinetics in Carbonated Cementitious Materials by Reactive Molecular Dynamics
Mathieu Bauchy and Gaurav Sant (UCLA)
9/18/2024