Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

A data-science approach to predict the heat capacity of nanoporous materials

Journal Article · · Nature Materials
Not provided.
Research Organization:
Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)
Sponsoring Organization:
USDOE
OSTI ID:
2424361
Journal Information:
Nature Materials, Journal Name: Nature Materials Journal Issue: 12 Vol. 21; ISSN 1476-1122
Publisher:
Springer Nature
Country of Publication:
United States
Language:
English

References (48)

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery journal May 2021
Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning journal July 2019
Data-driven design of metal–organic frameworks for wet flue gas CO2 capture journal December 2019
Thermophysical properties of MOF-5 powders journal February 2014
Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores
  • Caskey, Stephen R.; Wong-Foy, Antek G.; Matzger, Adam J.
  • Journal of the American Chemical Society, Vol. 130, Issue 33, p. 10870-10871 https://doi.org/10.1021/ja8036096
journal August 2008
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal February 2013
Machine Learning Prediction of Heat Capacity for Solid Inorganics journal May 2018
Big-Data Science in Porous Materials: Materials Genomics and Machine Learning journal June 2020
Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption journal January 2011
Exploring new sources of efficiency in process-driven materials screening for post-combustion carbon capture journal January 2020
The role of reticular chemistry in the design of CO2 reduction catalysts journal February 2018
Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 journal November 2019
cp2k: atomistic simulations of condensed matter systems
  • Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1 https://doi.org/10.1002/wcms.1159
journal June 2013
Materials Cloud, a platform for open computational science journal September 2020
Direct Prediction of Phonon Density of States With Euclidean Neural Networks journal March 2021
Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective journal September 2019
Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations journal July 2017
First principles phonon calculations in materials science journal November 2015
Separable dual-space Gaussian pseudopotentials journal July 1996
Metal–Organic Frameworks in Heterogeneous Catalysis: Recent Progress, New Trends, and Future Perspectives journal March 2020
Matminer: An open source toolkit for materials data mining journal September 2018
Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks journal July 2021
Balancing volumetric and gravimetric uptake in highly porous materials for clean energy journal April 2020
Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids journal June 2018
Specific heat capacities of MOF-5, Cu-BTC, Fe-BTC, MOF-177 and MIL-53 (Al) over wide temperature ranges: Measurements and application of empirical group contribution method journal November 2015
Realizing the data-driven, computational discovery of metal-organic framework catalysts journal March 2022
How much can novel solid sorbents reduce the cost of post-combustion CO2 capture? A techno-economic investigation on the cost limits of pressure–vacuum swing adsorption journal January 2022
Thermal Analysis and Heat Capacity Study of Metal–Organic Frameworks journal October 2011
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks journal January 2017
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M 2 (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn) journal January 2014
XGBoost: A Scalable Tree Boosting System conference January 2016
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Predicting Thermal Properties of Crystals Using Machine Learning journal December 2019
Prediction of Thermal Properties of Zeolites through Machine Learning journal January 2022
How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids journal July 2017
Machine Learning Force Fields: Construction, Validation, and Outlook journal December 2016
Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks journal September 2019
A New Equilibrium Shortcut Temperature Swing Adsorption Model for Fast Adsorbent Screening journal January 2020
Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations journal April 2019
Evaluating different classes of porous materials for carbon capture journal January 2014
The Chemistry and Applications of Metal-Organic Frameworks journal August 2013
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Toward smart carbon capture with machine learning journal April 2021
Generalized Gradient Approximation Made Simple journal October 1996
Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks journal October 2021
High-throughput density-functional perturbation theory phonons for inorganic materials journal May 2018
Performance-Based Screening of Porous Materials for Carbon Capture journal August 2021
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal April 2007

Similar Records

Nanoporous materials with predicted zeolite topologies
Journal Article · 2020 · RSC Advances · OSTI ID:1617756

The Core-Shell Approach to Formation of Ordered Nanoporous Materials
Journal Article · 2002 · Advanced Materials, 14(5):378-382 · OSTI ID:15001236