Automating multistep computational chemistry tasks remains challenging because reasoning, workflow specification, software execution, and high-performance computing (HPC) execution are often tightly coupled. We demonstrate a decoupled agent-skill design for computational chemistry automation leveraging OpenClaw. Specifically, OpenClaw provides centralized control and supervision; schema-defined planning skills translate scientific goals into executable task specifications; domain skills encapsulate specific computational chemistry procedures; and DPDispatcher manages job execution across heterogeneous HPC environments. In a molecular dynamics (MD) case study of methane oxidation, the system completed cross-tool execution, bounded recovery from runtime failures, and reaction network extraction, illustrating a scalable and maintainable approach to multistep computational chemistry automation.
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal management technologies. However, their prediction is computationally intensive due to the need to account for finite-temperature effects. Here, we present an uncertainty-aware machine-learning-guided framework for high-throughput prediction of temperature-induced polymorphic phase transitions in inorganic crystals. By combining density functional theory calculations with graph-based neural networks trained to estimate vibrational free energies, we screened a curated dataset of approximately 50,000 inorganic compounds and identified over 2,000 potential solid-solid transitions within the technologically relevant temperature interval 300-600 K. Among our key findings, we uncover numerous phase transitions exhibiting large entropy changes (> 300 J K$^{-1}$ kg$^{-1}$), many of which occur near room temperature hence offering strong potential for solid-state cooling applications. We also identify $21$ compounds that exhibit substantial relative changes in lattice thermal conductivity (20-70%) across a phase transition, highlighting them as promising thermal switching materials. Validation against experimental observations and first-principles calculations supports the robustness and predictive power of our approach. Overall, this work establishes a scalable route to discover functional phase-change materials under realistic thermal conditions, and lays the foundation for future high-throughput studies leveraging generative models and expanding open-access materials databases.
Background: Leachate-induced clogging in landfill drainage systems significantly impairs operational efficiency while posing substantial environmental risks. The complex interactions among leachate components (e.g., organic matter, heavy metals, and inorganic salts), microbial communities, and inorganic precipitates lead to clogging that reduces hydraulic conductivity. Traditional control methods often fail to address these underlying processes, necessitating a deeper understanding of clogging mechanisms and effective mitigation strategies. Significance: This study provides an in-depth analysis combining a review of existing literature and experimental insights into the role of microbial communities in clogging formation and the effectiveness of aged refuse layers as a mitigation measure.To provide a comprehensive assessment, a life cycle assessment (LCA) framework is employed to analyze the environmental impacts of various clogging control methods.This study contributes to theoretical advancements by integrating a comprehensive review of LCA frameworks in the context of landfill management, addressing a gap in current literature. The integration also provides a nuanced analysis of the environmental trade-offs and their implications for sustainable landfill practices.By integrating LCA, this research offers a dual perspective that addresses both technical challenges and environmental trade-offs, contributing to more sustainable landfill management practices. Results: Laboratory experiments demonstrated that microbial activity significantly promoted calcium carbonate precipitation, leading to reduced hydraulic conductivity in landfill drainage systems. Partially saturated aged refuse layers reduced clogging potential by up to 40% by stabilizing leachate chemistry and inhibiting biofilm formation. However, life cycle assessment (LCA) results indicate that while aged refuse layers mitigate clogging, they also increase the global warming potential (GWP) by 10% compared to conventional methods, highlighting the need to balance technical efficacy with environmental sustainability. Conclusion: This study provides critical insights into microbial contributions to landfill leachate-induced clogging and emphasizes the importance of incorporating environmental considerations into landfill management. Although aged refuse layers are effective in reducing clogging, their environmental trade-offs should be carefully evaluated. Future research should explore alternative materials and configurations to optimize both clogging control and environmental performance, promoting more sustainable landfill drainage management strategies.
Renewable energy sources, Environmental engineering
In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain knowledge. This paper provides a thorough exploration of the nuanced methodologies employed in integrating LLMs into the field of chemistry, delving into the complexities and innovations at this interdisciplinary juncture. Specifically, our analysis begins with examining how molecular information is fed into LLMs through various representation and tokenization methods. We then categorize chemical LLMs into three distinct groups based on the domain and modality of their input data, and discuss approaches for integrating these inputs for LLMs. Furthermore, this paper delves into the pretraining objectives with adaptations to chemical LLMs. After that, we explore the diverse applications of LLMs in chemistry, including novel paradigms for their application in chemistry tasks. Finally, we identify promising research directions, including further integration with chemical knowledge, advancements in continual learning, and improvements in model interpretability, paving the way for groundbreaking developments in the field.
In this study, the molecular and crystal structures of iodocymantrenes [Mn(C<sub>5</sub>I<i><sub>n</sub></i>H<sub>5−<i>n</i></sub>)(CO)<sub>2</sub>(PPh<sub>3</sub>)] (<b>1b</b> <i>n</i> = 1; <b>2</b>, <i>n</i> = 2; <b>3</b>, <i>n</i> = 3) are reported and compared with the known structures of [Mn(C<sub>5</sub>I<i><sub>n</sub></i>H<sub>5−<i>n</i></sub>)(CO)<sub>3</sub>] (<b>1a</b>, <i>n</i> = 1; <b>5</b>, <i>n</i> = 5) and [Mn(C<sub>5</sub>I<sub>4</sub>H)(CO)<sub>2</sub>(PPh<sub>3</sub>)] (<b>4</b>). In the crystals, many weak interactions like H bonds (H…O, H…I, H…π), halogen bonds (I…I, I…O, I…C, I…π), and π-π contacts are found. Hirshfeld analyses show that H bonding is far more important when the PPh<sub>3</sub> ligand is present, and this is mainly based on dispersive interactions. However, without the PPh<sub>3</sub> ligand, H…I and other I…X contacts are the most frequently observed intermolecular interactions.
Poly(lactic-co-glycolic acid) (PLGA) hydrogels are highly utilized in biomedical research due to their biocompatibility, biodegradability, and other versatile properties. This review comprehensively explores their synthesis, properties, sustained release mechanisms, and applications in drug delivery. The introduction underscores the significance of PLGA hydrogels in addressing challenges like short half-lives and systemic toxicity in conventional drug formulations. Synthesis methods, including emulsion solvent evaporation, solvent casting, electrospinning, thermal gelation, and photopolymerization, are described in detail and their role in tailoring hydrogel properties for specific applications is highlighted. Sustained release mechanisms—such as diffusion-controlled, degradation-controlled, swelling-controlled, and combined systems—are analyzed alongside key kinetic models (zero-order, first-order, Higuchi, and Peppas models) for designing controlled drug delivery systems. Applications of PLGA hydrogels in drug delivery are discussed, highlighting their effectiveness in localized and sustained chemotherapy for cancer, as well as in the delivery of antibiotics and antimicrobials to combat infections. Challenges and future prospects in PLGA hydrogel research are discussed, with a focus on improving drug loading efficiency, improving release control mechanisms, and promoting clinical translation. In summary, PLGA hydrogels provide a promising platform for the sustained delivery of therapeutic agents and meet diverse biomedical requirements. Future advancements in materials science and biomedical engineering are anticipated to further optimize their efficacy and applicability in clinical settings. This review consolidates the current understanding and outlines future research directions for PLGA hydrogels, emphasizing their potential to revolutionize therapeutic delivery and improve patient outcomes.
Juan J. Román-Camacho, Juan C. Mauricio, Irene Sánchez-León
et al.
Acetic acid bacteria (AAB) and other members of the complex microbiotas, whose activity is essential for vinegar production, display biodiversity and richness that is difficult to study in depth due to their highly selective culture conditions. In recent years, liquid chromatography coupled with tandem mass spectrometry (LC–MS/MS) has emerged as a powerful tool for rapidly identifying thousands of proteins present in microbial communities, offering broader precision and coverage. In this work, a novel method based on LC–MS/MS was established and developed from previous studies. This methodology was tested in three studies, enabling the characterization of three submerged acetification profiles using innovative raw materials (synthetic alcohol medium, fine wine, and craft beer) while working in a semicontinuous mode. The biodiversity of existing microorganisms was clarified, and both the predominant taxa (<i>Komagataeibacter</i>, <i>Acetobacter</i>, <i>Gluconacetobacter</i>, and <i>Gluconobacter</i>) and others never detected in these media (<i>Asaia</i> and <i>Bombella</i>, among others) were identified. The key functions and adaptive metabolic strategies were determined using comparative studies, mainly those related to cellular material biosynthesis, energy-associated pathways, and cellular detoxification processes. This study provides the groundwork for a highly reliable and reproducible method for the characterization of microbial profiles in the vinegar industry.
Miguel Granados‐Moreno, Maria Arnaiz, Emanuele Gucciardi
et al.
Abstract The low capacity of activated carbon (AC) electrodes remains as one of the major limiting factors for the development of high energy density lithium‐ion capacitors (LICs). Hybridization of capacitive AC electrodes by incorporating faradaic materials into the electrode formulation could be performed to enhance the capacity of the overall device. However, this strategy requires an accurate electrode design to maximize the performance. In this work, Li3V1.95Ni0.05(PO4)3 (LVNP) was selected as faradaic material due to its compatibility with AC, showing high capacity, fast ionic diffusion, and relatively high conductivity. Various formulations and mass loadings have been studied to analyze the impact of incorporating LVNP into the positive electrode on the performance of the hybrid electrode. Moreover, for practical LIC applications, a sacrificial salt ‐dilithium squarate, Li2C4O4‐ was included in the hybrid electrode as a pre‐lithiation additive, developing a ternary electrode. The sacrificial salt oxidized releasing lithium ions, while the electrochemical performance of the hybrid positive electrode remained almost unaltered. Finally, a cycle life test combined with a post‐mortem analysis allows understanding the failure mechanisms of the electrode, suggesting the need of further improvements of the electrolyte and electrode‐electrolyte interface to develop long lifetime hybrid faradaic‐capacitive electrodes based on LVNP‐AC active materials.
Melani Puji Puspitasari, Jeesica Hermayanti Pratama, Roshid Adi Nugroho
et al.
The research successfully synthesized a composite MIL-100(Fe) modified Fe3O4 (Fe3O4@MIL-100(Fe)) catalyst and examined its efficiency in degrading methyl orange (MO) through the photo-Fenton process compared to Fenton. The different percentages of Fe3O4 were integrated into MIL-100(Fe) and their effects on material characteristics and degradation capabilities were studied. Ex-situ synthesis involved varying Fe3O4 weight ratios (3, 10, and 20% w/w). Characterization techniques confirmed the integration of Fe3O4 and MIL-100(Fe) and revealed changes in surface area, pore size, and thermal stability with Fe3O4 addition. Meanwhile, removal tests showed promising results with the photo-Fenton process exhibiting maximum efficiency (95.51%) using 10% Fe3O4@MIL-100(Fe). This study provides valuable insights into developing efficient photo-Fenton catalysts for environmental remediation, particularly for addressing dye pollution in wastewater by highlighting the potential of Fe3O4@MIL-100(Fe) composites in this context.
Majid Motevalli, Isaac Abrahams, Peter Blakskjær
et al.
(<i>R</i>)-2-Amino-1-hydroxyethylphosphonic acid <b>2</b> was prepared by hydrolytic kinetic resolution of <i>rac</i>-diethyl oxiran-2-ylphosphonate followed by reaction with benzylamine, acid hydrolysis, catalytic hydrogenolysis, and anion-exchange chromatography. Recrystallization from water-ethanol gave pure <b>2</b>, which was characterized by IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, <sup>31</sup>P NMR, polarimetry, elemental microanalysis, high-resolution mass spectrometry, and single-crystal X-ray diffraction. The acid <b>2</b> crystallized in the orthorhombic noncentrosymmetric space group <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> with cell parameters <i>a</i> = 6.303 (2) Å, <i>b</i> = 7.104 (2) Å, <i>c</i> = 11.627 (3) Å. The X-ray crystal structure confirmed the (<i>R</i>)-configuration of <b>2</b> and revealed that <b>2</b> is zwitterionic in the solid state, with extensive intermolecular hydrogen bonding between the hydroxyl, ammonium cation, and phosphonate anion groups.