Zeitschrift für Physikalische Chemie最新文献

{"title":"Remediation of pesticides, acetamiprid and imidacloprid from aqueous solutions using cellulose derived from sawdust of Populus nigra","authors":"Azmat Ullah, Saqib Ahmad, Abdullah Gul, Samiullah Khan, Muhammad Zahoor, Muhammad Naveed Umar, Riaz Ullah","doi":"10.1515/zpch-2023-0522","DOIUrl":"https://doi.org/10.1515/zpch-2023-0522","url":null,"abstract":"\u0000 In this study a low cost and easily available Black Poplar Sawdust (Populus nigra L.) was converted into an efficient adsorbent for the removal of acetamiprid (AMR) and imidacloprid (ICR) pesticides from aqueous solutions. The effect of adsorption effecting parameters including initial pesticides concentration, variations in the adsorbent amount, time of contact, and pH were investigated to understand the adsorption process of both pesticides. Further the kinetic, thermodynamic, and isotherm models were used to get an insight into the process of adsorption taking place. The results of the study suggested that the isotherm data align effectively with both the Langmuir and Temkin isotherm models (both pesticides). The maximum adsorption capacity (q\u0000 m) for AMR was found to be 25.22 mg g−1, while for ICR, it was 25.65 mg g−1. Furthermore, the adsorption kinetics were best described by the pseudo-second-order model with value of R\u0000 2 = 0.9934 & 0.9964 respectively for AMR and ICR. The thermodynamic analysis confirmed the spontaneity and feasibility of the adsorption process, evident from the negative ∆G° values at different temperatures. The thermodynamics parameter values also suggested that the adsorption process is physisorption and exothermic due to the negative ∆H° value. From the results it was concluded that the devised adsorbent could be effectively used in reclamation pesticides contaminated water subjected to further verifications through testing against other pesticides.","PeriodicalId":23847,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"4 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140426212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Growth and physiochemical properties of semi organic ammonium pentaborate dihydrate single crystal","authors":"Kumar Dhatchaiyini, Panjanathan Vinothkumar, Sankar Joyal Isac, Ayyar Dinesh, Malarkodi Ammavasi, Nizam Mohideen Mohamed Hanifa, Manikandan Ayyar, Abuzar Ansari, Mohamed H. Mahmoud, Hassan Fouad","doi":"10.1515/zpch-2023-0580","DOIUrl":"https://doi.org/10.1515/zpch-2023-0580","url":null,"abstract":"\u0000 The slow evaporation technique was used to produce nonlinear optical ammonium pentaborate dihydrate (APBDH) single crystals. The crystal lattice parameters and structure of APBDH crystal was determined by single crystal X-ray diffraction (S-XRD) technique with the triclinic space group. The optical band gap of the grown crystal was determined using UV–Vis spectrophotometer. There is no absorption peak was observed in the entire visible region of the spectrum. The functional groups of the APBDH crystal were identified through Fourier transforms infrared (FTIR) and Fourier transform Raman (FR-Raman) analyses. The thermal decomposition and thermal stability of the grown crystal was measured using TG-DTA analyses. The laser damage threshold (LDT) analysis was used to know the ability to withstand the influence of laser on the grown crystal. Photoconductivity of the grown crystal was studied and its photocurrent and dark current behavior was examined. The surface morphology of the APBDH crystal was evaluated using HR-SEM analysis. The APBDH crystal was exhibited second harmonic generation behavior and its efficiency was calculated with different particle sizes.","PeriodicalId":23847,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"80 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140423956","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Estimation on magnetic entropy change and specific heat capacity through phoenomological model for Heusler melt spun ribbon of Ni47Mn40−x\u0000 Si\u0000 x\u0000 In3 (x = 1, 2 and 3)","authors":"Kulathuraan Kavu, Esakki Muthu Sankaran, Ashok Kumar Kaliamurthy, Imran Hasan, Jhelai Sahadevan, Shanmugam Vignesh, S. Suganthi","doi":"10.1515/zpch-2023-0518","DOIUrl":"https://doi.org/10.1515/zpch-2023-0518","url":null,"abstract":"\u0000 In this, we report the temperature-dependent magnetization [M(T)] in two distinct magnetic fields of 0.5 T and 5 T for Ni47Mn40−x\u0000 Si\u0000 x\u0000 In3 (x = 1, 2, and 3) alloys. Using a phenomenological model and Maxwell’s thermodynamic relation, the values of the magnetic entropy change and specific heat capacity are calculated, and their values are also compared. The maximum magnetic entropy change and specific heat capacity peak values for different magnetic fields are both steadily reduced for the samples with x = 1 to 3 samples, which is followed by an increase in relative cooling power value. In comparison to 0.5 T magnetic field, the samples investigate the highest values of magnetic entropy change (3.32, 2.81, 2.01 J kg−1 K−1) and specific heat capacity (32.37, 14, 4.32 J kg−1 K−1) with a magnetic field of 5 T. According to this finding, the sample is more responsible for the magnetic field than chemical pressure.","PeriodicalId":23847,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"240 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140428177","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biosensors and its diverse applications in healthcare systems","authors":"Selvakumar Paramasivam, Satheesh Kumar Palanisamy, Selvamurugan Cinthaikinian, Vigneshkumar Palanisamy, Raja Mariappan, Palani Kishore Selvakumar","doi":"10.1515/zpch-2023-0406","DOIUrl":"https://doi.org/10.1515/zpch-2023-0406","url":null,"abstract":"\u0000 This paper provides a thorough analysis of recent developments in radio frequency identification (RFID)-based biosensors and their uses in the medical industry. The most recent and cutting-edge technologies used in RFID sensors, as well as their operational procedures in the medical industry, are the main focus of this article. The most effective design methodology for RFID biosensors is determined by evaluating various design methodologies. The present state of the art technologies in this domain are also analyzed and discussed. This paper aims to support researchers in the development of inexpensive and widely available RFID-based biosensors that can improve medical and healthcare outcomes. The use of RFID biosensors in contemporary medical applications has demonstrated significant promise for enhancing patient care and facilitating the early diagnosis of a number of diseases. It is anticipated that RFID biosensor technology will maintain to play a significant role in the development of the medical field as it undergoes further development.","PeriodicalId":23847,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"6 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140435883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The assessment of pollutant waste generated by battery and its effect on the environment: a concise review","authors":"Ambrish Singh, K. R. Ansari, Ismat H. Ali, Abdullah K. Alanazi, Muhammad Younas, A. Alamri, Yuanhua Lin","doi":"10.1515/zpch-2023-0388","DOIUrl":"https://doi.org/10.1515/zpch-2023-0388","url":null,"abstract":"\u0000 With annualized expansion rates close to 8 % in 2018 and a projected range of 18–30 % by 2030, wasted batteries are a continual economic and ecological concern due to the growing use of electronic gadgets. The improper preservation and handling of waste discharges are not regulated, which allows for their accumulation in public areas and the release of dangerous materials into the ecosystem at the landfill. To improve the energy properties and lifespan of batteries, current advancements in battery manufacturing mandate the application of novel materials for electrolytes and nanomaterials for cathode materials. Novel battery chemicals may further complicate recycling and containment efforts because it still needs to be determined how much of an influence they will have on the ecosystem. Only a few nations can now recycle mass-manufactured lithium batteries, making up barely 5 % of the more than 345,000 tonnes of garbage produced worldwide in 2018. To provide evidence for policy and legislation, this concise review intends to incorporate current describe and emergent battery pollutant, their adverse ecological aftermath, and ongoing diagnostic techniques.","PeriodicalId":23847,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"55 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140446589","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biosynthesis of ZnO/Ag nanocomposites heterostructure for efficient photocatalytic degradation of antibiotics and synthetic dyes","authors":"Laila Hamza, S. E. Laouini, Hamdi Ali Mohammed, Souhaila Meneceur, Chaima Salmi, Fahad Alharthi, Souheila Legmairi, Johar Amin Ahmed Abdullah","doi":"10.1515/zpch-2023-0379","DOIUrl":"https://doi.org/10.1515/zpch-2023-0379","url":null,"abstract":"\u0000 This study addresses the pressing issue of environmental pollution caused by antibiotics and synthetic dyes in aquatic ecosystems, presenting a novel approach for their efficient photocatalytic degradation. Zinc oxide (ZnO)-based nanoscale photocatalysts, including ZnO nanoparticles (NPs) and ZnO/Ag nanocomposite heterostructure (NCH), were synthesized through an innovative and eco-friendly method utilizing an extract derived from discarded lemon peels as a biogenic reducing agent. The synthesized materials were extensively characterized through UV spectrophotometry, X-ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier transform infrared spectroscopy (FTIR). The results confirmed the different morphologies of ZnO NPs and ZnO/Ag NCH, with average sizes of 20 nm and 42 nm, respectively. Notably, the ZnO NPs and ZnO/Ag NCH exhibited optical bandgap energies of 3.2 eV and 2.85 eV, respectively, signifying their potential as efficient photocatalysts. Under natural sunlight irradiation, these materials demonstrated exceptional photocatalytic activity, achieving a remarkable 98.8 % degradation rate for metronidazole and 90 % for ciprofloxacin in just 12 min. Furthermore, the ZnO NPs effectively removed 84 % of Toluidine Blue and 77 % of Congo red after 120 min, while ZnO/Ag NCH enhanced degradation rates to approximately 90.5 % for Toluidine Blue and 86 % for Congo Red. This research highlights the significant physicochemical properties and novel synthesis methods employed, positioning these sustainable nanomaterials as promising solutions for mitigating environmental pollution effectively.","PeriodicalId":23847,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"13 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139958942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemical sensing and detection of phosgene and thiophosgene chemical warfare agents (CWAs) by all-boron B38 fullerene analogue: a DFT insight","authors":"Munazza Idrees, Muhammad Usman Khan, Junaid Yaqoob, Ghulam Mustafa, Abida Anwar, Muhammad Umar Khan, Abrar Ul Hassan, T. Ahamad","doi":"10.1515/zpch-2023-0572","DOIUrl":"https://doi.org/10.1515/zpch-2023-0572","url":null,"abstract":"\u0000 Chemical warfare agents (CWAs) are very toxic and dangerous to all forms of life. With the purpose of protecting environment and human health, it is essential to identify and eliminate these threats quickly and effectively. B38 nanocage as a sensor is rarely discussed therefore the detection of harmful CWAs (phosgene and thiophosgene) by using the B38 nanocage has been examined using density functional theory (DFT) parameters. Optimized geometries, adsorption energies, NCI, NBO, FMO and QTAIM studies have been used to analyze the interactions between CWAs and the B38 nanocage. The adsorption energy values indicate that CWAs are adsorbed on the B38 nanocage in a stable manner and the reaction is exothermic. The complex T-S@B38-B have the greatest conductivity, lowest stability and maximum sensitivity due to its narrow energy gap of 1.9648 eV while complex T-S@B38-6r, with the highest energy gap of 1.9988 eV is the most stable. The global reactivity parameters indicate that the complex T-S@B38-B has the highest electrophilicity index, the lowest chemical hardness and the highest chemical softness and resultantly leads to highest sensitivity. Van der Waals forces are present between the B38 nanocage and CWAs as shown by NCI and QTAIM studies. The formation of new energy level in PDOS of B38 results into the interaction of CWAs with the surface of B38. Nanocage sensing capacity is evaluated by measuring E\u0000 g value, sensitivity and recovery time of the complex. B38 has the highest sensitivity and shortest recovery time for T-S@B38-B and P-Cl@B38-B complex with 5.90 × 10−3 and 2.78259 × 10−12 s values which results the B38 nanocage is more effective sensor for detecting CWAs. Consequently, B38 nanocage is recommended as fine future sensor for the sensing of phosgene and thiophosgene.","PeriodicalId":23847,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"3 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139958696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterization of single-crystal phenothiazine synthesized using the vertical Bridgman method","authors":"Velusamy Periyasamy, Ramesh Babu Ramraj, Imran Hasan, Prabhakaran Subramanian, Ikhyun Kim, Sivaprakash Paramasivam","doi":"10.1515/zpch-2023-0491","DOIUrl":"https://doi.org/10.1515/zpch-2023-0491","url":null,"abstract":"\u0000 A bulk organic single crystal of phenothiazine measuring 65 mm in length and 10 mm in width was grown using the single zone vertical Bridgman technique (VBT), which was visible to the naked eye. Powder X-ray diffraction, also known as XRD, was used in order to perform crystal structural verification on the manufactured crystal. The Fourier transform infrared spectroscopy (FT-IR) approach was used in order to ascertain the crystals’ respective vibrational frequencies. In order to evaluate the single crystal’s crystalline perfection and optical quality, high-resolution X-ray diffraction rocking curve measurement (HRXRD) and UV transmittance spectrum analysis were used. So as to investigate the nonlinear optical (NLO) activity of the generated single crystals, a Q-switched and pulsed Nd: YAG laser was used in the research. This led to the discovery of the SHG efficiency. The single crystal’s mechanical strength was evaluated using Vicker’s microhardness measurement, which provided an approximation of the true value. Furthermore, the single crystal was examined and reported for its optical birefringence, photoluminescence, and refractive index.","PeriodicalId":23847,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"42 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139961906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Kinetics and thermodynamics of unimolecular dissociation of n-C3H7I","authors":"N.S. Bystrov, A. Emelianov, A. Eremin, P. Yatsenko","doi":"10.1515/zpch-2023-0385","DOIUrl":"https://doi.org/10.1515/zpch-2023-0385","url":null,"abstract":"\u0000 The present work expands previous studies on the kinetics of the n-C3H7I unimolecular decomposition and the thermodynamic properties of n-C3H7I and i-C3H7I molecules, by providing combined experimental and theoretical data on the rate constant for reaction of n-C3H7I + Ar ⇌ n-C3H7 + I + Ar, as well as thermodynamic data for iodopropane isomers, calculated based on the density functional theory. The n-C3H7I dissociation rate constant has been precisely determined in shock-tube experiments by applying atomic resonance absorption spectrometry (ARAS) at the resonance transition wavelength of atomic iodine (183.0 nm) in a temperature range from 830 to 1230 K at a pressure of 3–4 bar. The resulting expression is presented in the Arrhenius form: k\u0000 1st = 1.17 × 1013exp(−191.4 kJ mol−1/RT) (s−1). Theoretical RRKM/ME calculation of the temperature- and pressure-dependent rate constant and channel branching ratio have been based on quantum chemical calculations and were performed over a wide range of thermodynamic conditions (T = 300–2000 K, p = 10−4 to 102 bar). Additionally, the thermochemistry of the reactions of n-C3H7I dissociation and isomerization has been calculated on B3LYP/cc-pVTZ-PP level of theory. Thermodynamic data, which are provided in NASA polynomial format, are in a better agreement with the available experimental data and previous theoretical estimates.","PeriodicalId":23847,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"12 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139595608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Homology modeling and molecular docking study of metabotropic glutamate receptor 5 variant F: an attempt to develop drugs for treating CNS diseases","authors":"Nasir Ahmad, K. Khan, H. Rashid, Sher Wali Khan, Muhammad Naveed Umar, N. Gulfam, Muhammad Zahoor, Riaz Ullah, Essam A. Ali","doi":"10.1515/zpch-2023-0449","DOIUrl":"https://doi.org/10.1515/zpch-2023-0449","url":null,"abstract":"\u0000 G protein-coupled receptors (GPCRs) constitute the largest protein family involved in signal transduction and are the main targets for drug delivery. The metabotropic glutamate receptors (mGluRs) are class C of GPCRs that contribute to the modulation of glutamatergic neurotransmission which regulates vital physiological processes and is recognized as a potential therapeutic target throughout the central nervous system. Intracellular C-terminal domains of mGluR are the main targets for proteins regulating these receptors and are also involved in alternative splicing, regulation by phosphorylation, and modulatory protein-protein interactions. Class C of GPCRs exist as dimers and is mediated by interactions between the venus tryflap domain and the transmembrane domain. The mGluR5 variant F can be regulated by both positive and negative allosteric modulators that can potentiate or inhibit the endogenous ligand and glutamate, respectively. Moreover, mGluR5 is involved in many disorders including fragile X syndrome/autism spectrum disorder, schizophrenia, anxiety, addiction, chronic pain and epilepsy, etc. The main purpose of current computational work is to determine the 3D structures of the target protein and their active sites to design new drug molecules as potential biochemical agents. The 3D model of the mGluR5 variant F was constructed through homology modeling techniques using MOE and I-TESSER programs. RAMPAGE and ERRATE online servers were used for the 3D structure evaluation and validation. Furthermore, the mGluR5 variant F was docked with 20 mavoglurant derivatives that act as antagonists. Mavoglurant derivatives 3, 4, 6, 10, 13, 18, and 19 showed a maximum of four interactions with the mGluR5 variant F, whereas derivatives 7, 8, 9, 11, 12, 15, 16, 17 and 20 showed a maximum of three interactions with the mGluR5 variant F. The remaining four mavoglurant derivatives expressed two interactions each with mGluR5 variant F. The docking score for these derivatives ranged between −15.55 and −08.210 kcal mol−1 suggesting their strong interactions with the mGluR5 variant F. Their 3D structure and docking study provides a potential base for the synthesis of new drug candidates to treat brain disorders.","PeriodicalId":23847,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"37 23","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139603565","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}