Article
Biochemical Research Methods
Kuangnan Fang, Rui Ren, Qingzhao Zhang, Shuangge Ma
Summary: Dimension reduction techniques like PCA, PLS, and CCA are extensively used in the analysis of high-dimensional omics data. Integrative analysis, which outperforms meta-analysis and individual-data analysis, has been developed for multiple datasets with compatible designs. We developed the R package iSFun to facilitate integrative dimension reduction analysis, offering comprehensive analysis options under different models and penalties.
Article
Chemistry, Physical
Sudipta Mitra, Arnab Sil, Ranjit Biswas, Suman Chakrabarty
Summary: Industrial dye effluents are a significant health hazard, but laccases in white rot fungi can degrade a variety of dyes. In this study, a combination of spectroscopy, molecular docking, and MD simulation was used to investigate the thermodynamic origin of substrate promiscuity in laccases. The results showed that laccase could degrade different dyes and accommodate their diverse structures through conformational changes. Additionally, the study revealed that despite diverse selection, the binding affinity of dye molecules was surprisingly similar due to cancellation of different thermodynamic factors. These findings highlight the potential of laccase as a versatile degrader for industrial dye effluents.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Environmental Sciences
Zhanshi Ni, Haobo Bi, Chunlong Jiang, Hao Sun, Wenliang Zhou, Zhicong Qiu, Liqun He, Qizhao Lin
Summary: This study investigated the co-combustion experiment of coal slime and rice husk using TG-FTIR technology, and found that the combustion performance of the sample improved and the release of NOx and SO2 was inhibited with the increase of rice husk content. The average activation energies of coal slime and rice husk combustion were calculated, and it was observed that the combustion mechanism of the sample changed with the increase of mixing ratio. The artificial neural network model established had high predictive accuracy.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Thermodynamics
Peng Liu, William L. Roberts
Summary: The formation of naphthalene from the reaction between phenyl and 1,3-butadiyne is investigated, and it is found that 2-naphthyl can be directly formed and naphthalene can be formed through a pathway with the assistance of H. The importance of this pathway is confirmed in flame simulations.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Computer Science, Artificial Intelligence
Pei Li, Wenlin Zhang, Chengjun Lu, Rui Zhang, Xuelong Li
Summary: A novel robust kernel principal component analysis method with optimal mean (RKPCA-OM) is proposed to enhance the robustness of KPCA by automatically eliminating the optimal mean. The theoretical proof guarantees the convergence of the algorithm and the obtained optimal subspaces and means. Exhaustive experimental results validate the superiority of the proposed method.
Article
Energy & Fuels
Guozhen Qin, Yining Zhang, Jianfeng Zheng, Yifan Li, Xiaojin Han, Zhanggen Huang
Summary: Iron-based catalysts show great potential for selective catalytic reduction of NOx with NH3 (NH3-SCR) due to their excellent SCR activity, N2 selectivity, and environmental performance. In this study, the reaction pathway of NH3-SCR on the Fe3O4(111) surface was investigated using density functional theory (DFT) and experimental measurements. The research findings revealed that the surface favored the adsorption of NO molecules and followed the NO activation mechanism.
Article
Biochemistry & Molecular Biology
Anu, Anurag Srivastava, Mohd Shahid Khan
Summary: Simulation of molecular descriptors of thiophene-based metal complexes reveals distinct properties. Principal component analysis shows that molecular energy, ionization energy, and molecular dipole moment play dominant roles in determining nonlinear optical properties.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Polymer Science
Chenggen Zhang, Shuyuan Yu, Fei Wang, Fuping Wang, Jian Cao, Huimin Zheng, Xiaoyu Chen, Aijin Ren
Summary: Density functional theory was used to investigate the mechanism of Pd-catalyzed copolymerization of cyclopropenone with ethylene. The results showed that introducing ethylene and cyclopropenone to Pd catalyst produces the alpha,beta-unsaturated ketone unit (UnitA) with a low reaction barrier. The decomposition of cyclopropenone in the presence of Pd catalyst generates carbon monoxide (CO) and exhibits a lower reaction barrier than direct decomposition. CO can be incorporated into the Pd catalyst to generate an isolated ketone unit (UnitB), and the total energy barrier for UnitB generation is slightly lower than that for UnitA generation.
Article
Chemistry, Multidisciplinary
Ahmed Mohamed, Ahmed Asmoay, Fahad Alshehri, Ahmed Abdelrady, Abdullah Othman
Summary: This study investigated the physicochemical properties of groundwater samples taken from the northern outskirts of Assiut. The results showed that most of the groundwater samples were under-saturated with carbonate and evaporite mineral dissolution. Ion exchange between alkali and earth alkaline elements was observed. The groundwater types were mainly Ca-HCO3 and Mg-HCO3, and the key factors influencing groundwater salinity were alkali, earth alkaline elements, and sulphate. It was also found that the slightly saline groundwater in the western desert margins posed a health risk.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Physical
Cheng-Cheng Hou, Chao Ma, Shi-Nan Zhang, Liang-Yu Wang, Kai-Xue Wang, Jie-Sheng Chen
Summary: This study presents the design of polymeric Schiff bases with benzene and thiophene rings as electrode materials for sodium-ion batteries. The introduction of thiophene rings enhances electron delocalization, structural stability, and intrinsic conductivity, leading to improved electrochemical performance.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Thermodynamics
Haobo Bi, Zhanshi Ni, Chunlong Jiang, Wenliang Zhou, Hao Sun, Qizhao Lin, Liqun He
Summary: The effect of cellulose on the pyrolysis characteristics of coal gangue was studied using TG-FTIR experiment. The study observed a synergistic effect between cellulose and coal gangue on mass loss. The reaction mechanism of coal gangue and cellulose co-pyrolysis was determined, and the comprehensive influencing factors were analyzed. This study is of great significance for understanding the mechanism of biomass and coal gangue co-pyrolysis and promoting the utilization of fossil energy.
COMBUSTION AND FLAME
(2022)
Article
Environmental Sciences
Hang Vo-Minh Nguyen, Han-Saem Lee, Su-Young Lee, Jin Hur, Hyun-Sang Shin
Summary: The effects of chlorination on humic and fulvic acids from different soil samples were studied, revealing critical differences in structural changes and disinfection by-product formation. Factors such as TOC, fluorescence, and PCA analysis linked specific structural characteristics with THMFP generation.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Engineering, Chemical
Abdalhamid Rahoma, Syed Imtiaz, Salim Ahmed
Summary: Sparse principal component analysis (SPCA) provides a sparse description of the loading matrix. This article proposes two methods to calculate confidence intervals of the loading values, which outperform traditional PCA and benchmark SPCA methods in fault detection and diagnosis.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Huiling Shao, Victor Adebomi, Angele Bruce, Monika Raj, Kendall N. Houk
Summary: This study involves a computational investigation of CyClick chemistry, a reaction that selectively forms cyclic peptides from linear peptide aldehydes without the use of catalysts or directing groups. The research explores the role of intramolecular hydrogen bonds (IMHBs) in promoting the reaction mechanism and highlights the importance of IMHBs in stabilizing intermediate states and controlling product stereoselectivity. The study also examines the effect of ring strain energy on the reaction, finding that low ring strain energy promotes the formation of more stable cyclic peptides.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Engineering, Mechanical
Haodong Zhao, Changcong Zhou, Hanlin Zhang, Huan Liu
Summary: A novel method is proposed to efficiently and accurately measure the motion error of planar mechanisms with dimension and clearance uncertainties by using global sensitivity analysis (GSA). This method transforms the motion error into a new vector output through principal component analysis (PCA) to avoid the time dependent problem. The artificial neural network (ANN) surrogate model is established based on the PCA results, and the classical variance-based GSA method is applied to obtain the variable importance ranking for different principal components (PCs) and introduce the synthesized GSA indices. Four representative examples are studied to demonstrate the versatility and effectiveness of the proposed method.
PROBABILISTIC ENGINEERING MECHANICS
(2023)
Article
Energy & Fuels
Raziyeh Ahmadi, Mehdi Ardjmand, Alimorad Rashidi, Mehdi Rafizadeh
Summary: In this study, waste jute was successfully synthesized and fabricated as a novel nanoadsorbent, which showed a unique micro-mesoporous structure and excellent adsorption capabilities. Through physicochemical characterization and experimental results, the potential application of this nanoadsorbent for gas adsorption on a large scale was confirmed.
BIOMASS CONVERSION AND BIOREFINERY
(2023)
Article
Chemistry, Multidisciplinary
Kamran Valizadeh, Amir Heydarinasab, Seyed Saeid Hosseini, Saeed Bazgir
Summary: In this research, a hydrophilic polymer membrane with anti-fouling and anti-adhesion properties was prepared by bonding polyvinyl imidazole (PVI) polymer as a surface modifier to fluorinated polyvinylidene (PVDF) membranes using Atom transfer radical polymerization (ATRP) method. Experimental results showed that the modified membrane exhibited chemical changes and uniform distribution of the polymer, leading to improved anti-fouling rate, flux recovery ratio, and oil rejection rate.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2022)
Article
Chemistry, Physical
Mehdi Zojaji, Amir Hydarinasab, Seyed Hasan Hashemabadi, Milad Mehranpour
Summary: In this computational study, the effect of the shape and size of graphene oxide (GO) and SiO2 nanoparticles on the shear thickening behavior of fluids was investigated using molecular dynamics simulations (MD). The results showed that the addition of zigzag GO and cubic SiO2 nanoparticles maximized the viscosity of the fluid, leading to jamming viscosity changes at certain shear rates.
MOLECULAR SIMULATION
(2022)
Article
Biochemistry & Molecular Biology
Roya Hamrang, Elham Moniri, Amir Heydarinasab, Raheleh Safaeijavan
Summary: In this study, CuS nanoparticles modified by CS and FA were successfully synthesized and used as nanocarriers for the delivery of the anticancer drug CYT. The results showed that CYT/CuS NPs-CS-FA can be proposed as an efficient nanocarrier for the targeted delivery of anticancer drugs.
BIOTECHNOLOGY AND APPLIED BIOCHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Khadijeh Rajablou, Hossein Attar, Seyed Kazem Sadjady, Amir Heydarinasab
Summary: Malaria is a challenging parasitic infectious disease in tropical and subtropical regions. This study investigates the potential of encapsulated amphotericin B as an antimalarial drug and its higher bioactivity against P. falciparum 3D7 strain.
CHEMISTRY AND PHYSICS OF LIPIDS
(2022)
Article
Chemistry, Applied
Arash Mahdavi Fard, Sima Askari, Ali Afshar Ebrahimi, Amir Heydarinasab
Summary: In this study, SAPO-34 molecular sieve was synthesized using rice husk as the silica source, which achieved a purity of 97%. The sample synthesized with a Si = 0.6 M concentration and hydrothermal synthesis at 200 degrees C for 18 h showed the highest crystallinity and selectivity towards light olefins. Additionally, using methanol/water as feed increased the selectivity of light olefins.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Engineering, Environmental
Fatemeh Morshedi, Elham Moniri, Amir Heydarinasab, Mahsasadat Miralinaghi
Summary: The novelty of this work lies in the modified single walled carbon nanotube with magnetic CoFe2O4 nanoparticles and p-cyclodextrin/folic acid as a targeted delivery carrier for controlled release of anticancer active agent (chlorogenic acid). The effective factors, including pH, contact time, and nanoadsorbent dosage, were optimized using response surface methodology and central composite design. The results showed that a quadratic model was suitable for fitting the experimental data, and a maximum adsorption efficiency of 87.25% was predicted under specific conditions. The nanoadsorbent was thoroughly characterized using various techniques. The adsorption isotherm and kinetic results were well described by the Langmuir and pseudo-second-order models, respectively. The release of chlorogenic acid showed sustained release, and the release rate was influenced by pH. The cytotoxicity test confirmed the biocompatibility of the single walled carbon nanotube and nanocarrier.
JOURNAL OF POLYMERS AND THE ENVIRONMENT
(2023)
Article
Polymer Science
Flora Ezami, Mahsasadat Miralinaghi, Amir Heydarinasab, Elham Moniri
Summary: A new nanocarrier with pH-sensitive release behavior was developed for the delivery of chlorogenic acid (CGA). The nanocarrier exhibited excellent drug release performance and biocompatibility in medical tests.
POLYMERS FOR ADVANCED TECHNOLOGIES
(2022)
Article
Biochemical Research Methods
Nasim Rezaee, Pedram Hasanvand, Tayebe Bagheri Lotfabad, Amir Heydarinasab, Mahvash Khodabandeh, Soheila Yaghmaei
Summary: In this study, bovine blood was used to obtain a protein hydrolysate as a peptone for microbial growth medium. Physico-chemical features and amino acid compositions of the protein hydrolysate were compared to a commercial peptone from meat. The growth of test microbial strains in culture media based on the protein hydrolysate was comparable to that in media based on commercial peptone.
PREPARATIVE BIOCHEMISTRY & BIOTECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Zahra Khoobkar, Hossein Delavari Amrei, Amir Heydarinasab, Mohammad Ali Mohammad Mirzaie
Summary: In this study, a species of microalgae was used for the first time to fix carbon dioxide from natural gas, and the effects of different strategies of model gas injection, light intensity, and light/dark cycle on biomass productivity and carbon dioxide fixation were investigated. The results showed that injecting the model gas during the dark period resulted in the highest biomass productivity and carbon dioxide fixation rate.
JOURNAL OF CO2 UTILIZATION
(2022)
Article
Chemistry, Inorganic & Nuclear
Hafez Khodayari, Amir Heydarinasab, Elham Moniri, Mahsasadat Miralinaghi
Summary: pH-sensitive magnetic nanocarrier was developed for doxorubicin delivery by grafting hyaluronic acid/beta-cyclodextrin onto Fe3O4 magnetic nanoparticles. The nanocarrier demonstrated strong pH-dependent release behavior, with higher drug release at pH 5.6 compared to pH 7.4. The release mechanism was determined to be controlled by Fickian diffusion kinetic. The surface modification of the magnetic nanoparticles greatly influenced drug sorption and was more compatible with Langmuir isotherm and pseudo-second-order kinetic models. Thermodynamic parameters indicated that the doxorubicin adsorption was endothermic and spontaneous, suggesting physiochemical sorption. These findings highlight the potential of pH-sensitive nanocarriers for drug delivery.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Fereshteh Hassani, Amir Heydarinasab, Homayon Ahmad Panahi, Elham Moniri
Summary: In this study, a pH and thermosensitive polymer-modified polyethylenimine dendrimer-grafted tungsten disulfide nanocarrier was successfully synthesized for triggered letrozole delivery in cancer chemotherapy. The nanocarrier exhibited dual responsiveness, with drug release enhanced under near infrared laser irradiation. The pH and thermosensitivity of the nanocarrier were demonstrated through release experiments at different pH values and temperatures. The release of letrozole from the nanocarrier followed non-Fickian diffusion mechanism, and the adsorption of the drug on the pH and thermosensitive polymer was best explained by Langmuir isotherm and pseudo-second-order kinetic models.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Environmental Sciences
Mohammad Reza Nazarpour Kalaei, Amir Heydarinasab, Alimorad Rashidi, Mahshad Alaei
Summary: This study synthesized Mxene and functionalized Mxene nanoparticles, and fabricated Mxene coated stainless steel meshes using dip-coating method to investigate their capability in oil-water emulsion separation. The Mxene fabricated mesh showed good resistance to corrosive solutions and high efficiency in harsh medium condition. Characterization tests confirmed the effectiveness of the Mxene coating and its application as a highly effective mesh for oil-water separation.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2023)
Article
Nanoscience & Nanotechnology
Reza Mesgarian, Alimorad Rashidi, Amir Heydarinasab, Yahya Zamani
Summary: This study investigates the potential usage of MIL-101 as an attractive adsorbent for natural gas dehumidification. The results show that MIL-101 exhibits high water capacity and stability, making it an effective and regenerable desiccant.
JOURNAL OF NANOSTRUCTURES
(2022)
Article
Engineering, Environmental
Hossein Lotfi, Amir Heydarinasab, Mohsen Mansouri, Seyyed Hossein Hosseini
Summary: In this study, a nanocomposite material UTZ was synthesized using the sol-gel method and optimized for the photocatalytic degradation of BTX. Under the optimal conditions, BTX degradation and TOC removal efficiencies reached 90.03% and 85.16% respectively. A new kinetic reaction rate model was developed based on Langmuir-Hinshelwood equation, showing a good fit with experimental data with a minimal mean absolute relative residual of 14.18%.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)