The Future of Zeolites

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Learn More CiteCitationCitation and abstractCitation and referencesMore citation options ShareShare onFacebookX (Twitter)WeChatLinkedInRedditEmailJump toExpandCollapse EditorialAugust 13, 2024The Future of ZeolitesClick to copy article linkArticle link copied!Wenfu YanWenfu YanState Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, ChinaMore by Wenfu Yanhttps://orcid.org/0000-0002-1000-6559Yi LiYi LiState Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, ChinaInternational Center of Future Science, Jilin University, Changchun 130012, ChinaMore by Yi Lihttps://orcid.org/0000-0002-5222-3674Feng-Shou XiaoFeng-Shou XiaoKey Lab of Biomass Chemical Engineering of Ministry of Education, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, ChinaMore by Feng-Shou Xiaohttps://orcid.org/0000-0001-9744-3067Zhongmin LiuZhongmin LiuNational Engineering Research Center of Lower-Carbon Catalysis Technology, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, ChinaUniversity of Chinese Academy of Sciences, Beijing 100049, ChinaMore by Zhongmin LiuJihong Yu*Jihong YuState Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, ChinaInternational Center of Future Science, Jilin University, Changchun 130012, China*Email: [email protected]More by Jihong Yuhttps://orcid.org/0000-0003-1615-5034Open PDFChemistry of MaterialsCite this: Chem. Mater. 2024, 36, 15, 7103–7105Click to copy citationCitation copied!https://pubs.acs.org/doi/10.1021/acs.chemmater.4c01675https://doi.org/10.1021/acs.chemmater.4c01675Published August 13, 2024 Publication History Received 15 June 2024Published online 13 August 2024Published in issue 13 August 2024editorialCopyright © Published 2024 by American Chemical Society. This publication is available under these Terms of Use. Request reuse permissionsThis publication is licensed for personal use by The American Chemical Society. ACS PublicationsCopyright © Published 2024 by American Chemical SocietySubjectswhat are subjectsArticle subjects are automatically applied from the ACS Subject Taxonomy and describe the scientific concepts and themes of the article.Catalytic reactionsCrystallizationEnergyMaterialsZeolitesZeolite was originally termed by Swedish mineralogist Axel Fredrik Cronstedt in 1756 to describe a mineral that produced substantial steam upon rapid heating. (1) This mineral was later identified as the microporous crystalline aluminosilicate known as stilbite. Owing to their crystalline structures, zeolites have uniformly sized pores that allow molecules with specific sizes and shapes to enter, earning them the designation of molecular sieves. Each newly discovered zeolite structure is scrutinized by the International Zeolite Association Structure Commission (IZA-SC) upon request and assigned a three-letter code once it is approved in terms of specific criteria. (2)Significant progress in zeolite research began with Barrer's pioneering work in the 1940s. (3) The 1950s and 1960s marked the first golden age of zeolite research, with the successful commercialization of the synthetic ultrastable Y zeolite (USY) in the fluid catalytic cracking (FCC) process, revolutionizing the oil refinery industry. (4) Zeolites A and X achieved remarkable success in adsorption and separation, (5) and lithium-ion-exchanged low-silica X zeolite (Li-LSX) enabled the mass production of low-cost oxygen through the pressure swing adsorption (PSA) process due to its preferential adsorption of N2 over O2. (6)The late 1970s and early 1980s ushered in a second golden age for zeolite science and technology, highlighted by the discovery of ZSM-5, a star zeolite, (7) silicalite-1, an all-silica variant of ZSM-5, (8) and titanium-isomorphously substituted silicalite-1 (TS-1), (9) which proved to be efficient in the green oxidation of various organic substrates by diluted H2O2 under mild conditions. These advancements significantly impacted the chemical industry. The early 1980s also witnessed the discovery of microporous crystalline aluminophosphates (10) and silicoaluminophosphate SAPO-34, (11) and the latter became a key catalyst for producing light olefins from methanol in the methanol-to-olefins (MTO) process. This period also expanded the definition of zeolites to include other microporous crystalline materials with nonaluminosilicate open frameworks, such as aluminophosphates, ferrosilicates, borosilicates, and chromosilicates. (12)In the recent decade, driven by significant advancements in synthetic methodologies, characterization techniques, and interdisciplinary collaboration, zeolite science and technology is entering a new era. (13) The future of zeolitic materials will be focused on uncovering new materials and methodologies for their synthesis, advancing atomic-level/in situ or operando characterization techniques and multiscale simulations to elucidate synthetic and catalytic mechanisms, harnessing artificial intelligence (AI) to discern the intricate relationships among synthesis, structure, and function of zeolitic materials and empowering zeolites in emerging applications contributing to the sustainable development.Uncovering New ZeolitesClick to copy section linkSection link copied!The discoveries of USY, A, X, TS-1, and SAPO-34 zeolites have significantly impacted the chemical industry, underscoring the pivotal role of zeolite synthesis. In the new era, uncovering new zeolite materials, as well as innovation in synthetic methodologies, remains a core topic in zeolite science and technology. The emergence of an unprecedented zeolitic material may lead to revolutionary achievements in the chemical industry. For instance, a one-dimensional to three-dimensional (1D-to-3D) topotactic condensation approach promoted the creation of stable pure-silica zeolites ZEO-3 (14) and ZEO-5 (15) with multidimensional, interconnected networks of extra-large pores. These zeolites promise immense potential for processing large molecules in catalysis and adsorption applications.In addition, a newly discovered aluminophosphate zeolite DNL-11 featuring 16-ring channels exhibited exceptional water uptake capacity (189 mg/g) at a very low vapor pressure (5% relative humidity at 30 °C), (16) showcasing its potential application in adsorption-based atmospheric water harvesting (AWH)─a vital strategy for mitigating water scarcity challenges.Advancing Atomic-Level/In Situ or Operando Characterization TechniquesClick to copy section linkSection link copied!In the study of zeolites, atomic-level structural analysis is crucial for elucidating critical details, such as atomic positions, surface terminations, pore connectivity, and structural defects. Cutting-edge techniques, like scanning/transmission electron microscopy (S/TEM), have become indispensable tools, offering unparalleled resolution for beam-sensitive materials through the application of spherical aberration (Cs) correctors and advanced electron detectors. (17) Furthermore, advanced in situ or operando characterization techniques at the atomic-level are crucial for revealing the crystallization and catalytic mechanisms of these materials.By combining Cs-corrected electron microscopy with complementary structural characterization methods such as X-ray diffraction (XRD) and sophisticated mathematical algorithms, researchers can achieve unprecedented precision in identifying light elements and even single heteroatoms within zeolitic frameworks. Additionally, integrating scanning transmission electron microscopy (STEM) with high-angle annular dark-field (HAADF) and integrated differential phase-contrast (iDPC) imaging enables the structural characterization of subnanometric metallic species within the ZSM-5 zeolite. (18)Developing Multi-scale SimulationsClick to copy section linkSection link copied!The crystallization and catalytic processes of zeolites are inherently complex, often involving thousands or even tens of thousands of atoms at the microscopic scale. Existing theoretical simulation methods, however, are only valid for nanoscale structural units with tens to hundreds of atoms. Additionally, dynamic simulations are typically constrained to nanosecond time scales, which are ineffective in elucidating experimental phenomena under realistic conditions. Consequently, the guiding role of theoretical studies toward rational synthesis of zeolitic materials remains limited.To address these challenges, experimental characterization methods need to be evolved to achieve both multiscale capabilities and ultrahigh resolution, to elucidate the crystallization and catalytic process of zeolites. Breakthroughs are also needed to overcome the bottleneck of the simulation methods for zeolites, which are currently confined to a few structural units and nanosecond time scales.Leveraging the multidisciplinary advantages of computational biology offers an alternative avenue. By integrating computational biology methods with theoretical simulation techniques such as "folding and assembly of complex biological systems" and "enhanced sampling of rare conformations and events in complex biological systems," (19−21) an efficient simulation method for zeolites can be established. This method has the potential to simultaneously capture the intricate dynamics of crystallization and catalytic reactions of zeolites. Furthermore, it enables dynamic simulation at spatial scales spanning hundreds of nanometers and microsecond time scales, closely mirroring near-experimental conditions.Through this integrative approach, the complexities inherent in the crystallization and catalytic processes of zeolitic materials can be effectively unraveled, paving the way for transformative advancements in material synthesis and catalysis.Harnessing Artificial Intelligence (AI) TechnologyClick to copy section linkSection link copied!The complex hydrothermal crystallization of zeolites limits our understanding of the pore-forming mechanism. So far, their synthesis still relies heavily on traditional "trial-and-error" methods, which poses a significant bottleneck in zeolite science and technology.In recent years, artificial intelligence (AI) technology, particularly machine learning, has gained great attention across various fields including biology, medicine, and materials science. Machine learning techniques have shown promise in rationalizing the synthesis of zeolites by leveraging existing data to uncover complex relationships within extensive data sets. (22,23) However, the effectiveness of AI-guided research and development in zeolitic materials is hindered by the scarcity of digital synthesis information and imbalanced data distribution.To address these challenges, one approach involves applying natural language processing technology to extract synthesis information from the literature. By utilizing natural language processing, AI models can be trained to understand the synthesis information on zeolites in literature, facilitating the establishment of comprehensive databases detailing their synthesis and catalytic performance. These databases can then be used to elucidate the relationship among the structure, functionality, and synthesis of zeolitic materials.Furthermore, AI algorithms based on active learning can be developed to optimize synthesis conditions for zeolitic materials with specific structures, guiding the rational synthesis processes. Through these AI-driven approaches, the synthesis of zeolitic materials can be rationalized, accelerating the progress in zeolite science and technology.Empowering Zeolitic Materials in Emerging ApplicationsClick to copy section linkSection link copied!Responsible natural resource management is central to sustainable development, which involves adopting clean and efficient technologies that optimize the utilization of materials and energy. Key objectives include striving for carbon neutrality, reduced energy consumption, protecting both natural resources and human health, and minimizing natural resource depletion. Embracing closed substance cycles and harnessing sustainable energy sources are integral to this effort.The chemical industry plays a pivotal role in meeting essential human needs, catalyzing approximately 85% of the products vital for daily life. (24) As highly efficient catalysts, zeolitic materials enhance production efficiency and reduce energy consumption in manufacturing bulk chemicals. Beyond their traditional roles in the petrochemical and coal chemical industries, these materials are increasingly used as catalysts in greenhouse gases (CO2 and CH4) and biomass conversions. (25,26) Through their catalytic processes, greenhouse gases can be transformed into valuable chemicals or fuels like methanol and ethanol, while biomass can be converted into biofuels and chemicals, facilitating efficient carbon resource utilization.Zeolites hold tremendous potential in catalyzing the conversion of unsustainable resources and minimizing natural resource depletion. They enable cost-efficient separations to conserve energy, find applications in sustainable energy production/storage, contribute to environmental quality improvement, and play roles in medical and healthcare applications─each integral to sustainable development.Despite all the success, many challenges in zeolite application for sustainable processes remain unsolved. These include the need to enhance the selectivity of zeolitic catalysts and adsorbents, reduce costs, and assess the economic viability of new zeolites. To this end, interdisciplinary collaboration for the molecular engineering of zeolitic materials is essential to overcoming these challenges and maximizing zeolites'potential.Over the past six decades, research and development in zeolitic materials have been flourishing. With this rich legacy and ongoing advancements, the field of zeolites holds a bright and promising future.Author InformationClick to copy section linkSection link copied!Corresponding AuthorJihong Yu, State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, China; International Center of Future Science, Jilin University, Changchun 130012, China, https://orcid.org/0000-0003-1615-5034, Email: [email protected]AuthorsWenfu Yan, State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, China, https://orcid.org/0000-0002-1000-6559Yi Li, State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, China; International Center of Future Science, Jilin University, Changchun 130012, China, https://orcid.org/0000-0002-5222-3674Feng-Shou Xiao, Key Lab of Biomass Chemical Engineering of Ministry of Education, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China, https://orcid.org/0000-0001-9744-3067Zhongmin Liu, National Engineering Research Center of Lower-Carbon Catalysis Technology, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China; University of Chinese Academy of Sciences, Beijing 100049, ChinaNotesViews expressed in this editorial are those of the authors and not necessarily the views of the ACS.AcknowledgmentsClick to copy section linkSection link copied!We thank the National Natural Science Foundation of China (Grant 22288101) for supporting this work.ReferencesClick to copy section linkSection link copied! This article references 26 other publications. 1Cronstedt, A. F. Natural Zeolite and Minerals. Svenska Vetenskaps Akademiens Handlingar Stockholm 1756, 17, 120– 123Google ScholarThere is no corresponding record for this reference.2Baerlocher, C.; Brouwer, D.; Marler, B.; McCusker, L. B. Database of Zeolite Structures. https://www.iza-structure.org/databases/.Google ScholarThere is no corresponding record for this reference.3Barrer, R. M. Syntheses and Reactions of Mordenite. J. Chem. Soc. (Resumed) 1948, 2158– 2163, DOI: 10.1039/jr9480002158 Google ScholarThere is no corresponding record for this reference.4Cejka, J.; Corma, A.; Zones, S. I. Zeolites and Catalysis-Synthesis, Reactions and Applications; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, 2010.Google ScholarThere is no corresponding record for this reference.5Kulprathipanja, S. Zeolites in Industrial Separation and Catalysis; Wiley-VCH Verlag GmbH & Co. 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A new polymorph of SiO2, silicalite, was synthesized in a closed system contg. alkylammonium and hydroxyl ions and a reactive form of silica. The crystal structure has a tetrahedral framework which outlines a 3-dimensional system of intersecting channels defined by 10-rings of O ions in 3 directions. The channel can adsorb mols. up to 6Å in diam. Silicalite degrades on heating at ∼1300° to an amorphous glass. Silicalite has a low selectivity for water and a high selectivity for the adsorption of org. mols smaller than its limiting pore size. Precursor crystals calcined to 600° for 2 days were orthorhombic, space group Pnma or Pn21a with a 20.06, b 19.80, and c 13.36 Å. >> More from SciFinder ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaE1cXks12ru7k%253D&md5=8a79122205810733f7bb8501b49994e19Taramasso, M.; Perego, G.; Notari, B. Preparation of Porous Crystalline Synthetic Material Comprised of Silicon and Titanium Oxides. U.S. Patent 4,410,501, 1983.Google ScholarThere is no corresponding record for this reference.10Wilson, S. T.; Lok, B. M.; Flanigen, E. M. Crystalline Metallophosphate Compositions. US Patent 4,310,440, 1982.Google ScholarThere is no corresponding record for this reference.11Lok, B. M.; Messina, C. A.; Patton, R. L.; Gajek, R. T.; Cannan, T. R.; Flanigen, E. M. Silicoaluminophosphate Molecular Sieves: Another New Class of Microporous Crystalline Inorganic Solids. J. Am. Chem. Soc. 1984, 106 (20), 6092– 6093, DOI: 10.1021/ja00332a063 Google Scholar11Silicoaluminophosphate molecular sieves: another new class of microporous crystalline inorganic solidsLok, Brent M.; Messina, Celeste A.; Patton, R. Lyle; Gajek, Richard T.; Cannan, Thomas R.; Flanigen, Edith M.Journal of the American Chemical Society (1984), 106 (20), 6092-3CODEN: JACSAT; ISSN:0002-7863. A novel class of cryst., microporous materials, the silicoaluminophosphates, was synthesized. The new class of mol. sieves encompasses some 13 3-dimensional microporous framework oxide structures including structural analogs of the zeolites erionite, sodalite, chabazite, levynite, faujasite and A, and novel structures. The new materials were synthesized hydrothermally in the presence of org. quaternary ammonium and amine templates (denoted R). The 3-dimensional mol. sieves have the general compn. in the anhyd. form of O-0.3R.(SixAlyPz)O2. x, y, And z have values of 0.01-0.98, 0.01-0.60, and 0.01-0.52, resp., with x + y + z =1. The various structures exhibit intracryst. adsorption pore vols. ∼0.18-0.48 cm3/g, and pore sizes 0.3-0.8 nm, spanning the range of pore vols. and sizes previously known in zeolites, silica mol. sieves, and aluminophosphate mol. sieves. Most of the new materials have excellent thermal and hydrothermal stability and mild acid catalytic activity as measured by the cracking of butane. >> More from SciFinder ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaL2cXltlOls7k%253D&md5=ef8b9f7722a237dc827639871289bad212Lok, B. M.; Cannan, T. R.; Messina, C. A. The Role of Organic Molecules in Molecular Sieve Synthesis. Zeolites 1983, 3 (4), 282– 291, DOI: 10.1016/0144-2449(83)90169-0 Google Scholar12The role of organic molecules in molecular sieve synthesisLok, B. M.; Cannan, T. R.; Messina, C. A.Zeolites (1983), 3 (4), 282-91CODEN: ZEOLD3; ISSN:0144-2449. A review with 112 refs. >> More from SciFinder ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaL2cXhs1Kitg%253D%253D&md5=44a12f7227688189ce53b8d9a3aaaf4813Yu, J.; Zhao, D. Preface to Special Topic on New Era of Zeolite Science. Natl. Sci. Rev. 2022, 9 (9), nwac157 DOI: 10.1093/nsr/nwac157 Google ScholarThere is no corresponding record for this reference.14Li, J.; Gao, Z. R.; Lin, Q.-F.; Liu, C.; Gao, F.; Lin, C.; Zhang, S.; Deng, H.; Mayoral, A.; Fan, W. A 3D Extra-large-pore Zeolite Enabled by 1D-to-3D Topotactic Condensation of a Chain Silicate. Science 2023, 379 (6629), 283– 287, DOI: 10.1126/science.ade1771 Google ScholarThere is no corresponding record for this reference.15Gao, Z. R.; Yu, H.; Chen, F.-J.; Mayoral, A.; Niu, Z.; Niu, Z.; Li, X.; Deng, H.; Márquez-Álvarez, C.; He, H. Interchain-expanded Extra-large-pore Zeolites. Nature 2024, 628 (8006), 99– 103, DOI: 10.1038/s41586-024-07194-6 Google ScholarThere is no corresponding record for this reference.16Nie, C.; Yan, N.; Liao, C.; Ma, C.; Liu, X.; Wang, J.; Li, G.; Guo, P.; Liu, Z. Unraveling a Stable 16-Ring Aluminophosphate DNL-11 through Three-Dimensional Electron Diffraction for Atmospheric Water Harvesting. J. Am. Chem. Soc. 2024, 146 (15), 10257– 10262, DOI: 10.1021/jacs.4c01393 Google ScholarThere is no corresponding record for this reference.17Zhang, Q.; Mayoral, A.; Li, J.; Ruan, J.; Alfredsson, V.; Ma, Y.; Yu, J.; Terasaki, O. Electron Microscopy Studies of Local Structural Modulations in Zeolite Crystals. Angew. Chem., Int. Ed. 2020, 59 (44), 19403– 19413, DOI: 10.1002/anie.202007490 Google ScholarThere is no corresponding record for this reference.18Liu, L.; Lopez-Haro, M.; Calvino, J. J.; Corma, A. Tutorial: Structural Characterization of Isolated Metal Atoms and Subnanometric Metal Clusters in Zeolites. Nat. Protoc. 2021, 16 (4), 1871– 1906, DOI: 10.1038/s41596-020-0366-9 Google Scholar18Tutorial: structural characterization of isolated metal atoms and subnanometric metal clusters in zeolitesLiu, Lichen; Lopez-Haro, Miguel; Calvino, Jose J.; Corma, AvelinoNature Protocols (2021), 16 (4), 1871-1906CODEN: NPARDW; ISSN:1750-2799. (Nature Portfolio) The encapsulation of subnanometric metal entities (isolated metal atoms and metal clusters with a few atoms) in porous materials such as zeolites can be an effective strategy for the stabilization of those metal species and therefore can be further used for a variety of catalytic reactions. However, owing to the complexity of zeolite structures and their low stability under the electron beam, it is challenging to obtain at.-level structural information of the subnanometric metal species encapsulated in zeolite crystallites. In this protocol, we show the application of a scanning transmission electron microscopy (STEM) technique that records simultaneously the high-angle annular dark-field (HAADF) images and integrated differential phase-contrast (iDPC) images for structural characterization of subnanometric Pt and Sn species within MFI zeolite. The approach relies on the use of a computational model to simulate results obtained under different conditions where the metals are present in different positions within the zeolite. This imaging technique allows to obtain simultaneously the spatial information of heavy elements (Pt and Sn in this work) and the zeolite framework structure, enabling direct detn. of the location of the subnanometric metal species. Moreover, we also present the combination of other spectroscopy techniques as complementary tools for the STEM-iDPC imaging technique to obtain global understanding and insights on the spatial distributions of subnanometric metal species in zeolite structure. These structural insights can provide guidelines for the rational design of uniform metal-zeolite materials for catalytic applications. >> More from SciFinder ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BB3cXhslGhsb7I&md5=5dd0205b048ab260cfe088b063d833d719Zhong, Q.; Li, G. Adaptively Iterative Multiscale Switching Simulation Strategy and Applications to Protein Folding and Structure Prediction. J. Phys. Chem. Lett. 2021, 12 (12), 3151– 3162, DOI: 10.1021/acs.jpclett.1c00618 Google ScholarThere is no corresponding record for this reference.20Zhong, Q.; Li, G. Arbitrary Resolution with Two Bead Types Coarse-Grained Strategy and Applications to Protein Recognition. J. Phys. Chem. Lett. 2020, 11 (9), 3263– 3270, DOI: 10.1021/acs.jpclett.0c00750 Google ScholarThere is no corresponding record for this reference.21Peng, X.; Zhang, Y.; Li, Y.; Liu, Q.; Chu, H.; Zhang, D.; Li, G. Integrating Multiple Accelerated Molecular Dynamics To Improve Accuracy of Free Energy Calculations. J. Chem. Theory Comput. 2018, 14 (3), 1216– 1227, DOI: 10.1021/acs.jctc.7b01211 Google Scholar21Integrating Multiple Accelerated Molecular Dynamics To Improve Accuracy of Free Energy CalculationsPeng, Xiangda; Zhang, Yuebin; Li, Yan; Liu, QingLong; Chu, Huiying; Zhang, Dinglin; Li, GuohuiJournal of Chemical Theory and Computation (2018), 14 (3), 1216-1227CODEN: JCTCCE; ISSN:1549-9618. (American Chemical Society) Accelerated Mol. Dynamics (aMD) is a promising enhanced sampling method to explore the conformational space of biomols. However, the large statistical noise in reweighting limits its accuracy to recover the original free energy profile. In this work, we propose an Integrated accelerated Mol. Dynamics (IaMD) method by integrating a series of aMD subterms with different acceleration parameters to improve the sampling efficiency and maintain the reweighting accuracy simultaneously. We use Alanine Dipeptide and three fast-folded proteins (Chignolin, Trp-cage, and Villin Headpiece) as the test objects to compare our IaMD method with aMD systematically. These case studies indicate that the statistical noise of IaMD in reweighting for free energy profiles is much smaller than that of aMD at the same level of acceleration and simulation time. To achieve the same accuracy as IaMD, aMD requires 1-3 orders of magnitude longer simulation time, depending on the complexity of the simulated system and the level of acceleration. Our method also outperforms aMD in controlling systematic error caused by the disappearance of the low-energy conformations when high acceleration parameters are used in aMD simulations for fast-folded proteins. Furthermore, the performance comparison between IaMD and the Integrated Tempering Sampling (ITS) in the case of Alanine Dipeptide demonstrates that IaMD possesses a better ability to control the potential energy region of sampling. >> More from SciFinder ®https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC1cXit1Srtrk%253D&md5=292d75f2591875c9d59de58218a38b4222Moliner, M.; Román-Leshkov, Y.; Corma, A. Machine Learning Applied to Zeolite Synthesis: The Missing Link for Realizing High-Throughput Discovery. Acc. Chem. Res. 2019, 52 (10), 2971– 2980, DOI: 10.1021/acs.accounts.9b00399 Google Scholar22Machine Learning Applied to Zeolite Synthesis: The Missing Link for Realizing High-Throughput DiscoveryMoliner, Manuel; Roman-Leshkov, Yuriy; Corma, AvelinoAccounts of Chemical Research (2019), 52 (10), 2971-2980CODEN: ACHRE4; ISSN:0001-4842. (American Chemical Society) A review. Conspectus: Zeolites are microporous cryst. materials with well-defined cavities and pores, which can be prepd. under different pore topologies and chem. compns. Their prepn. is typically defined by multiple interconnected variables (e.g., reagent sources, molar ratios, aging treatments, reaction time and temp., among others), but unfortunately their distinctive influence, particularly on the nucleation and crystn. processes, is still far from being understood. Thus, the discovery and/or optimization of specific zeolites