Article
Agricultural Engineering
Xinyi Liao, Chen Chen, Zhijie Liang, Zhiwei Zhao, Fuyi Cui
Summary: In this study, manganese oxide-loaded biochar (MBC) produced from MnCl2-impregnated biomass pyrolysis was investigated for its adsorption behavior on tetracycline, norfloxacin, and sulfamethoxazole. The adsorption capacity followed the order: TTC > NOR > SMX, and the major mechanisms involved were hydrogen bonding, n/fc-fc interactions, electrostatic interaction, surface coordination, and hydrophobic interaction. The presence of manganese oxide particles on MBC enhanced surface coordination and hydrogen bonding. A quantitative structure-property relationship (QSPR) model showed that hydrogen bonding and fc-fc interactions were crucial for the selective adsorption of tetracycline antibiotics. Therefore, MBC has promising potential for antibiotic removal in sewage processing.
BIORESOURCE TECHNOLOGY
(2023)
Article
Chemistry, Physical
Yongjun Xiao, Fan Song, Shuhao An, Fazhan Zeng, Yingjie Xu, Changjun Peng, Honglai Liu
Summary: Three novel QSPR models, namely Model I, Model II, and D-B(infinity) - QSPR model, have been developed to predict the diffusion coefficient of ionic liquids (ILs). These models exhibit high values of the coefficient of determination (R-2) in both the training set and the testing set, indicating excellent predictive power.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Fan Song, Yongjun Xiao, Shuhao An, Ren Wan, Yingjie Xu, Changjun Peng, Honglai Liu
Summary: This study developed new QSPR models using MLR and SLR methods based on molecular descriptors obtained by COSMO-SAC to predict the infinite dilution molar conductivity of ions in aqueous solutions. The results demonstrated the excellent predictive capability of the proposed models with high determination coefficients and low average absolute relative deviations.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Engineering, Environmental
Mengxian Yu, Yajuan Shi, Xiao Liu, Qingzhu Jia, Qiang Wang, Zheng-Hong Luo, Fangyou Yan, Yin-Ning Zhou
Summary: This study developed a framework for quantitative structure-property relationships (QSPR) related to the thermal stability of polyimides (PIs). Four Td-related models were established and validated, and high-throughput screening of nearly 3000 PIs resulted in thermostable candidates for different fields. This research provides insights for the design of new PIs and accelerates the polymer informatics process.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Energy & Fuels
Runzhao Li, Jose Martin Herreros, Athanasios Tsolakis, Wenzhao Yang
Summary: This work proposes a high-throughput fuel screening approach that covers both property screening and chemical screening, using machine learning models for prediction. By conducting a two-tier screening process, it is possible to determine ideal fuel properties for specific engine architectures and combustion strategies, and evaluate the potential benefits of fuel-engine interactions using a simple tool.
Article
Energy & Fuels
Guang-Qing Cai, Lin-Zhou Zhang
Summary: This paper evaluates the quality indicators of diesel molecules and establishes quantitative structure-property relationship models for screening high-performance molecules suitable for diesel. It also compares the molecular performance distribution of conventional diesel and biodiesel, and analyzes the effect of different transformation paths on molecular properties.
Article
Chemistry, Multidisciplinary
Keisuke Awaya, Kei-ichiro Iso, Shintaro Ida
Summary: Layered nanosheet materials with drastic luminescence change in response to pH were prepared by sandwiching Eu3+ and Tb3+ cations with anionic TiNbO5- nanosheets. The luminescence of each trivalent lanthanide ion showed different responses to pH changes. Additionally, the lanthanide/TiNbO5- nanosheet hybrid formed a gel-like solid in aqueous solution and could function as an inorganic gel electrolyte, enabling direct visualization of proton diffusion during water electrolysis.
Article
Engineering, Chemical
Guangqing Cai, Zhefu Liu, Linzhou Zhang, Quan Shi, Suoqi Zhao, Chunming Xu
Summary: This study established a model for evaluating the performance of gasoline molecules, focusing on antiknock, cleanliness, power, stability, and evaporation performance. Quantitative structure-property relationship models were developed to predict key gasoline properties based on molecular structure.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Chemistry, Applied
Mojtaba Moharramnejad, Leila Tayebi, Ali Reza Akbarzadeh, Ali Maleki
Summary: The thermal stability of MOFs is crucial for their applications. In this study, a precise model was developed to estimate the thermal stability of MOF compounds with zinc SBUs, based on several descriptors.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Chemistry, Physical
Aboozar Khajeh, Mehdi Shakourian-Fard, Khalil Parvaneh
Summary: New QSPR models were developed to predict the melting and freezing points of deep eutectic solvents (DESs) using MPSO and MLR to select subsets of descriptors, resulting in two linear models. Experimental data sets were divided into training and test sets, with the models showing good predictive capability.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Multidisciplinary Sciences
Lukas Grote, Martin Seyrich, Ralph Dohrmann, Sani Y. Harouna-Mayer, Federica Mancini, Emilis Kaziukenas, Irene Fernandez-Cuesta, Cecilia A. Zito, Olga Vasylieva, Felix Wittwer, Michal Odstrczil, Natnael Mogos, Mirko Landmann, Christian G. Schroer, Dorota Koziej
Summary: Understanding morphological changes of nanoparticles in solution is crucial for tailoring the functionality of energy devices. However, there is a lack of experimental methods that can visualize these processes in solution and provide three-dimensional information. This study demonstrates the use of X-ray ptychography for in situ 3D imaging of the formation and hollowing of nanoparticles in solution at high temperature.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Analytical
S. Ananthi, M. Kavitha, A. Balamurugan, E. Ranjith Kumar, G. Magesh, A. F. Abd El-Rehim, Ch. Srinivas, P. Anilkumar, J. Suryakanth, C. Sharmila Rahale
Summary: A green combustion technique assisted by freshly extracted tea was used to synthesize NiO nanoparticles. The physicochemical properties of the nanoparticles were studied after heating them. The NiO nanoparticles had a spherical shape with an average particle size of 26 nm for the samples created as is and 35 nm for the heated samples. The NiO nanoparticles showed excellent response to ethanol gas, indicating their potential as gas sensor materials.
SENSORS AND ACTUATORS B-CHEMICAL
(2023)
Article
Environmental Sciences
Meilan Xu, Yansu Wang, Zuting Mu, Shiwei Li, Helian Li
Summary: This study investigated the dissolution characteristics of nano-CuO in soil solutions by considering particle morphology, organic acid, and soil properties. The results showed that the pH and DOC contents of the soil solutions significantly influenced the dissolution of CuO NPs.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Chemistry, Multidisciplinary
Harisankar Asadevi, Preethi Prasannakumaran Nair Chandrika Kumari, Rejani Padmavati Amma, Shahana Abdul Khadar, Saranya Charivumvasathu Sasi, Resmi Raghunandan
Summary: Metal-organic framework (MOF) nanocomposites have gained attention due to their versatility in applications. In this study, fluorescent active ZnO@MOF-5 composite was successfully synthesized and characterized. The composite showed good fluorescence sensing efficiency for the detection and probing of Cu(II) ions in aqueous solution.
Article
Green & Sustainable Science & Technology
Y. Guo, D. F. Wu, H. M. Wu, X. Y. Liu, H. Z. Xu, Q. Q. Chen
Summary: A novel Schiff's base functionalized graphene oxide (A-GO) was synthesized and found to have high adsorption capacity and good reusability for the removal of Pb(II) ions from aqueous solution.
MATERIALS TODAY SUSTAINABILITY
(2022)
Article
Chemistry, Analytical
Arunkumar Kathiravan, Selvaraj Sengottiyan, Tomasz Puzyn, Pushparathinam Gopinath, Kanagachidambaresan Ramasubramanian, Praveen Ayyappan Susila, Mariadoss Asha Jhonsi
Summary: In this study, a DMN colorimetric probe based on intramolecular charge transfer was employed for the rapid naked-eye detection of cyanide ions in solution and real water samples. The interaction between the DMN probe and cyanide ions was investigated using spectroscopic and computational methods. The probe showed a selective colorimetric response for cyanide ions and the mechanism of sensing was determined. Additionally, portable accessories and a smartphone application were developed for on-site work, and a microfluidic paper-based analytical device was designed for selective detection of cyanide ions.
ANALYTICAL METHODS
(2022)
Article
Chemistry, Physical
Selvaraj Sengottiyan, Kakoli Malakar, Arunkumar Kathiravan, Marappan Velusamy, Alicja Mikolajczyk, Tomasz Puzyn
Summary: This study aimed to investigate the interaction between newly synthesized pyrene derivatives and bovine serum albumin. The results showed that hydrophobic forces played a crucial role in the interaction. Molecular docking and molecular dynamics simulations were performed to predict the interaction and dynamic behavior of the compounds. Cytotoxicity study revealed that PS2 may be more active than PS1.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Multidisciplinary
Selvaraj Sengottiyan, Alicja Mikolajczyk, Karolina Jagiello, Marta Swirog, Tomasz Puzyn
Summary: To control stability in a biological medium, the complex interactions between the nanostructure and the composition of the protein corona must be considered. Effective in silico methods based on machine learning and quantitative structure-property relationship models can predict the relationship between NP properties and the formation of the protein corona. However, the currently developed models lack complex descriptors to represent the interactions between the core, coating, and protein corona.
Correction
Chemistry, Physical
Celina Sikorska, Adam Liwo
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Biochemistry & Molecular Biology
Dominika Kowalska, Anita Sosnowska, Natalia Bulawska, Maciej Stepnik, Harrie Besselink, Peter Behnisch, Tomasz Puzyn
Summary: In this study, we investigated the binding potencies of PFAS to nuclear hormone receptors (NHRs). QSAR models were developed to predict the binding probability based on docking scores of 43 perfluoroalkyl compounds. The models were then implemented for screening a large group of compounds from the NORMAN Database. Results showed that the probability of PFAS binding to receptors depends on chain length, fluorine atom number, and branches in the molecule.
Article
Biochemistry & Molecular Biology
Selvaraj Sengottiyan, Alicja Mikolajczyk, Tomasz Puzyn
Summary: The lack of knowledge about the uptake of NPs by biological cells is a significant problem for drug delivery. In order to address this problem, molecular modeling studies have been conducted to describe the mechanism of cellular uptake of drug-loaded nanoparticles. In this study, three different models were developed to predict the cellular uptake mechanism of drug-loaded nanoparticles.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Nanoscience & Nanotechnology
G. del Giudice, A. Serra, L. A. Saarimaeki, K. Kotsis, I. Rouse, S. A. Colibaba, K. Jagiello, A. Mikolajczyk, M. Fratello, A. G. Papadiamantis, N. Sanabria, M. E. Annala, J. Morikka, P. A. S. Kinaret, E. Voyiatzis, G. Melagraki, A. Afantitis, K. Taemm, T. Puzyn, M. Gulumian, V. Lobaskin, I. Lynch, A. Federico, D. Greco
Summary: By performing a meta-analysis of various engineered nanoparticle exposure studies, the authors identify common patterns of gene regulation that impact the transcriptomic response. Deregulation of immune functions is observed as a prominent response, with binding sites for zinc finger transcription factors C2H2 identified in the promoter regions of these genes. These findings suggest that the innate immune system has a conserved response to nanomaterials, potentially influenced by evolutionary exposure to natural nano-sized matter.
NATURE NANOTECHNOLOGY
(2023)
Article
Nanoscience & Nanotechnology
Irini Furxhi, Michal Kalapus, Anna Costa, Tomasz Puzyn
Summary: This article proposes a methodology that combines artificially generated data and topographical projections to overcome the challenges of limited dataset sizes and representativeness in the field of nanoinformatics. By leveraging topographical features, this approach enhances the representation of the chemical space and facilitates exploration of structure-activity relationships. Experimental results demonstrate the efficacy of the methodology, and two different resampling approaches are compared. The findings reveal significant improvements in predictive performance of QSAR models, offering a promising strategy to overcome limitations of small datasets in nanoinformatics.
Review
Chemistry, Multidisciplinary
Alicja Mikolajczyk, Uladzislau Zhdan, Sylvain Antoniotti, Adam Smolinski, Karolina Jagiello, Piotr Skurski, Moussab Harb, Tomasz Puzyn, Jaroslaw Polanski
Summary: Retrosynthesis is a valuable tool for simplifying the synthesis planning of organic molecules, and computer-assisted methods have enhanced its effectiveness. With the integration of computer technologies, retrosynthesis can now include database mining, reaction prediction, machine learning, and other data science tools, enabling the consideration of inorganic compounds and nanoparticles. The development of greener and more sustainable chemistry is also supported by retrosynthesis, as it allows for the selection of environmentally friendly processes and reactants. Additionally, recent advancements in computer technologies provide a chance to accurately control green and sustainable metrics at an early stage, leading to the emergence of predictive green and sustainable methods.
Review
Chemistry, Multidisciplinary
Anita Sosnowska, Natalia Bulawska, Dominika Kowalska, Tomasz Puzyn
Summary: This study assesses 38 in silico models developed for PFAS, including 22 physicochemical models and 8 toxic and ecotoxic models. Through evaluation based on QMRF, 22 models were identified as scientifically valid and usable for predicting new compounds. The study helps identify remaining gaps and needs in predictive models for PFAS.
Review
Nanoscience & Nanotechnology
Karina Falkiewicz, Izabela Fryca, Krzesimir Ciura, Alicja Mikolajczyk, Karolina Jagiello, Tomasz Puzyn
Summary: This study reviewed research on pulmonary toxicity caused by nanomaterials. Nano-meter metal oxides and carbon-based nanotubes were found to be the most frequently studied nanomaterials, while quantum dots have not been investigated. Most testing for pulmonary safety is based on in vitro studies, with an increase in novel testing strategies.
Article
Chemistry, Multidisciplinary
Karolina Jagiello, Beata Judzinska, Anita Sosnowska, Iseult Lynch, Sabina Halappanavar, Tomasz Puzyn
Summary: Currently, the focus of adverse outcome pathway (AOP) development for nanomaterials (NMs) is mainly on their human toxicity. However, it is equally important to consider the ecotoxicity of NMs in the risk assessment, as there is a potential risk of NM release into the environment throughout the product's lifecycle. Therefore, conducting ecotoxicological studies to develop environmentally relevant AOPs is necessary. This study aims to integrate available data and knowledge to establish an AOP-based strategy for assessing the ecotoxicity of NMs, starting with the identification of nano-relevant AOPs and organizing existing pathways into adverse outcome networks (AONs).
ENVIRONMENTAL SCIENCE-NANO
(2022)