Small Rotations, Big Effects: Lessons from Water Adsorption in NU-1000 DOI Creative Commons
Filip Formalik, Bartosz Mazur, Faramarz Joodaki

et al.

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 5, 2025

In this study, the adsorption mechanism of water in metal–organic framework NU-1000 was investigated using molecular simulations. The simulations predict a significant impact small changes terminal aquo ligand orientation on shape and pressure condensation step isotherm. analysis revealed that rotational mobility ligands, often neglected computational studies, can shift by up to 20% relative humidity scale. By examining modes interaction sites, it demonstrated configurational Zr6O8 node affect significantly change nature interactions from hydrophobic hydrophilic. We propose robust approach account for these simulations, achieving good agreement with experimental results. This work underscores necessity considering local, flexibility avoid mischaracterization MOFs' properties.

Language: Английский

A Multiagent-Driven Robotic AI Chemist Enabling Autonomous Chemical Research On Demand DOI
Tao Song, Man Luo, Xiaolong Zhang

et al.

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: March 8, 2025

The successful integration of large language models (LLMs) into laboratory workflows has demonstrated robust capabilities in natural processing, autonomous task execution, and collaborative problem-solving. This offers an exciting opportunity to realize the dream chemical research on demand. Here, we report a robotic AI chemist powered by hierarchical multiagent system, ChemAgents, based on-board Llama-3.1-70B LLM, capable executing complex, multistep experiments with minimal human intervention. It operates through Task Manager agent that interacts researchers coordinates four role-specific agents─Literature Reader, Experiment Designer, Computation Performer, Robot Operator─each leveraging one foundational resources: comprehensive Literature Database, extensive Protocol Library, versatile Model state-of-the-art Automated Lab. We demonstrate its versatility efficacy six experimental tasks varying complexity, ranging from straightforward synthesis characterization more complex exploration screening parameters, culminating discovery optimization functional materials. Additionally, introduce seventh task, where ChemAgents is deployed new chemistry lab environment autonomously perform photocatalytic organic reactions, highlighting ChemAgents's scalability adaptability. Our multiagent-driven showcases potential on-demand accelerate democratize access advanced across academic disciplines industries.

Language: Английский

Citations

1
Engineered Nanoporous Frameworks for Adsorption Cooling Applications DOI
Jian Shen, Abhishek Kumar, Mohammad Wahiduzzaman

et al.

Chemical Reviews, Journal Year: 2024, Volume and Issue: 124(12), P. 7619 - 7673

Published: April 29, 2024

The energy demand for traditional vapor-compressed technology space cooling continues to soar year after due global warming and the increasing human population's need improve living working conditions. Thus, there is a growing eco-friendly technologies that use sustainable or waste resources. This review discusses properties of various refrigerants used adsorption applications followed by brief discussion on thermodynamic cycle. Next, sorbents traditionally are reviewed emphasize advanced capture materials with superior refrigerant sorption. remainder focus studies using engineered nanoporous frameworks (ENFs) applications. effects factors play role in ENF–refrigerant pair selection, including pore structure/dimension/shape, morphology, open-metal sites, chemistry possible presence defects, reviewed. in-depth insights into sorbent–refrigerant interaction, filling mechanism gained through combination characterization techniques computational modeling discussed. Finally, we outline challenges opportunities related ENFs provide our views future this technology.

Language: Английский

Citations

8
Recent progress on the synthesis of defective UiO-66 for thermal catalysis DOI

Qing Feng,

Caoyu Yang, Lin Chang

et al.

Nano Research, Journal Year: 2024, Volume and Issue: 17(10), P. 8653 - 8670

Published: May 2, 2024

Language: Английский

Citations

7
Accelerated end-to-end chemical synthesis development with large language models DOI Creative Commons
Yixiang Ruan,

Chenyin Lu,

Ning Xu

et al.

Published: May 8, 2024

The rapid emergence of large language model (LLM) technology presents significant opportunities to facilitate the development synthetic reactions. In this work, we leveraged power GPT-4 build a multi-agent system handle fundamental tasks involved throughout chemical synthesis process. comprises six specialized LLM-based agents, including Literature Scouter, Experiment Designer, Hardware Executor, Spectrum Analyzer, Separation Instructor, and Result Interpreter, which are pre-prompted accomplish designated tasks. A web application was built with as backend allow chemist users interact experimental platforms analyze results via natural language, thus, requiring zero-coding skills easy access for all chemists. We demonstrated on recently developed copper/TEMPO catalyzed aerobic alcohol oxidation aldehyde reaction, LLM copiloted end-to-end reaction process includes: literature search information extraction, substrate scope condition screening, kinetics study, optimization, scale-up product purification. This work showcases trilogy among users, automated reform traditional expert-centric labor-intensive workflow.

Language: Английский

Citations

7
Friends or Foes: Fundamental Principles of Th-Organic Scaffold Chemistry Using Zr-Analogs as a Guide DOI
Jaewoong Lim,

Kyoung Chul Park,

Grace C. Thaggard

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: 146(17), P. 12155 - 12166

Published: April 22, 2024

The fundamental interest in actinide chemistry, particularly for the development of thorium-based materials, is experiencing a renaissance owing to recent and rapidly growing attention fuel cycle reactors, radiological daughters nuclear medicine, efficient stockpile development. Herein, we uncover principles thorium chemistry on example Th-based extended structures such as metal-organic frameworks comparison with discrete systems zirconium analogs, demonstrating remarkable over two-and-half-year chemical stability function metal node connectivity, amount defects, conformational linker rigidity through comprehensive spectroscopic crystallographic analysis well theoretical modeling. Despite exceptional stability, report first studies focusing reactivity most chemically stable complexes cage, contrasting multicycle recyclability selectivity (>97%) molecular compounds. Overall, presented work not only establishes conceptual foundation evaluating capabilities materials but also represents milestone their multifaceted future foreshadows potential shape next era chemistry.

Language: Английский

Citations

6
Mechanochemical Synthesis of MOF-303 and Its CO2 Adsorption at Ambient Conditions DOI Creative Commons
Sylwia Głowniak, Barbara Szczęśniak, J. Choma

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(11), P. 2698 - 2698

Published: June 6, 2024

Metal–organic structures have great potential for practical applications in many areas. However, their widespread use is often hindered by time-consuming and expensive synthesis procedures that involve hazardous solvents and, therefore, generate wastes need to be remediated and/or recycled. The development of cleaner, safer, more sustainable methods extremely important needed the context green chemistry. In this work, a facile mechanochemical method involving water-assisted ball milling was used MOF-303. obtained MOF-303 exhibited high specific surface area 1180 m2/g showed an excellent CO2 adsorption capacity 9.5 mmol/g at 0 °C under 1 bar.

Language: Английский

Citations

6
Interconversion and functional composites of metal-organic frameworks and hydrogen-bonded organic frameworks DOI

Siwen Hu,

He Zhao, Liang Meng

et al.

Chemical Communications, Journal Year: 2024, Volume and Issue: 60(63), P. 8140 - 8152

Published: Jan. 1, 2024

Metal-organic frameworks (MOFs), an emerging class of highly ordered crystalline porous materials, possess structural tunability, high specific surface area, well-defined pores, and diverse pore environments morphologies, making them suitable for various potential applications. Moreover, hydrogen-bonded organic (HOFs), constructed from molecules with complementary hydrogen-bonding patterns, are rapidly evolving into a novel category materials due to their facile mild preparation conditions, solution processability, easy regeneration capability, excellent biocompatibility. These distinctive advantages have garnered significant attention across fields. Considering the inherent binding affinity between MOFs HOFs along fact that many MOF linkers can serve as building blocks constructing HOFs, combination holds promise in creating functional enhanced performance. This feature paper provides introduction interconversion followed by highlighting applications MOF-HOF composites. Finally, we briefly discuss current challenges associated future perspectives on

Language: Английский

Citations

6
Machine Learning Optimizing Enzyme/ZIF Biocomposites for Enhanced Encapsulation Efficiency and Bioactivity DOI Creative Commons
Weibin Liang,

Sisi Zheng,

Ying Shu

et al.

JACS Au, Journal Year: 2024, Volume and Issue: 4(8), P. 3170 - 3182

Published: Aug. 12, 2024

In this study, we present the first example of using a machine learning (ML)-assisted design strategy to optimize synthesis formulation enzyme/ZIFs (zeolitic imidazolate framework) for enhanced performance. Glucose oxidase (GOx) and horseradish peroxidase (HRP) were chosen as model enzymes, while Zn(eIM)2 (eIM = 2-ethylimidazolate) was selected ZIF test our ML-assisted workflow paradigm. Through an iterative ML-driven training-design-synthesis-measurement workflow, efficiently discovered GOx/ZIF (G151) HRP/ZIF (H150) with their overall performance index (OPI) values (OPI represents product encapsulation efficiency (E in %), retained enzymatic activity (A thermal stability (T %)) at least 1.3 times higher than those systematic seed data studies. Furthermore, advanced statistical methods derived from trained random forest qualitatively quantitatively reveal relationship among synthesis, structure, enzyme/ZIF system, offering valuable guidance future studies on enzyme/ZIFs. Overall, proposed holds promise accelerating development other enzyme immobilization systems biocatalysis applications beyond, including drug delivery sensing, others.

Language: Английский

Citations

6
Implementation and Evaluation of a ChatGPT-Assisted Special Topics Writing Assignment in Biochemistry DOI

Manik R. Reddy,

Nils G. Walter, Yulia V. Sevryugina

et al.

Journal of Chemical Education, Journal Year: 2024, Volume and Issue: 101(7), P. 2740 - 2748

Published: June 17, 2024

The effective and responsible educational application of ChatGPT other generative artificial intelligence (GenAI) tools constitutes an active area exploration. This study describes assesses the implementation a structured, GenAI-assisted scientific essay writing assignment in nucleic acid biochemistry. Briefly, students created, evaluated, iteratively refined essays response to feedback independent literature research, identifying several strengths shortcomings large language model citation practices. scaffolded structure aimed prepare for writing, majority class cohort ultimately indicated improved understanding GenAI functionality prompt engineering, as well interest additional usage applications. Moreover, valued instructional guidance on engagement with engineering opportunities afforded by this exercise. However, discontentment AI-produced citations was common, 26% supporting references were found be nonexistent. content evaluation generation strategies uncovered here may facilitate successful ChatGPT-guided assignments contexts.

Language: Английский

Citations

5
An automatic end-to-end chemical synthesis development platform powered by large language models DOI Creative Commons
Yixiang Ruan,

Chenyin Lu,

Ning Xu

et al.

Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)

Published: Nov. 23, 2024

The rapid emergence of large language model (LLM) technology presents promising opportunities to facilitate the development synthetic reactions. In this work, we leveraged power GPT-4 build an LLM-based reaction framework (LLM-RDF) handle fundamental tasks involved throughout chemical synthesis development. LLM-RDF comprises six specialized agents, including Literature Scouter, Experiment Designer, Hardware Executor, Spectrum Analyzer, Separation Instructor, and Result Interpreter, which are pre-prompted accomplish designated tasks. A web application with as backend was built allow chemist users interact automated experimental platforms analyze results via natural language, thus, eliminating need for coding skills ensuring accessibility all chemists. We demonstrated capabilities in guiding end-to-end process copper/TEMPO catalyzed aerobic alcohol oxidation aldehyde reaction, literature search information extraction, substrate scope condition screening, kinetics study, optimization, scale-up product purification. Furthermore, LLM-RDF's broader applicability versability validated on various three distinct reactions (SNAr photoredox C-C cross-coupling heterogeneous photoelectrochemical reaction). rise offers new advancing synthesis. Here, authors developed copilot design

Language: Английский

Citations

5