Article
Chemistry, Physical
Krishna Gopal Chattaraj, Sandip Paul
Summary: The crystallization of uric acid in humans can lead to medical conditions such as gout and kidney stones. Vitamin C has been found to inhibit the aggregation of uric acid, with experimental confirmation of its ability to solubilize the uric acid. Vitamin C interacts with uric acid molecules through hydrogen bonding and aromatic stacking interactions, enhancing the solubility of uric acid aggregates. Encapsulating and dispersing within the surface of aggregated uric acid molecules, Vitamin C plays a role in impacting the aggregation of uric acid, providing valuable insights for drug design against chronic diseases.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Imran Ali, Gunel T. Imanova, Hassan M. Albishri, Wael Hamad Alshitari, Marcello Locatelli, Mohammad Nahid Siddiqui, Ahmed M. Hameed
Summary: Triclosan, a toxic water pollutant, has been successfully removed from water using synthesized ionic liquid-based nanocomposites, showing promising removal capacity.
Article
Nuclear Science & Technology
Mohamed Ahmed Mahmoud
Summary: This research demonstrates the efficient removal and recovery of U(IV) ions from aqueous solutions using eggplant leaves as sorbents. The leaves showed high adsorption capacity, low cost, good stability, and biodegradable properties, making them a promising adsorbent for environmental remediation.
PROGRESS IN NUCLEAR ENERGY
(2021)
Article
Engineering, Environmental
Gietu Yirga Abate, Adugna Nigatu Alene, Adere Tarekegne Habte, Yetayesh Abebaw Addis
Summary: In this study, humic acid modified magnetite nanoparticles were successfully synthesized for the remediation of malachite green. The physio-chemical properties of the nanoparticles were fully examined and their effectiveness in MG removal was confirmed through various characterizations and evaluations.
JOURNAL OF POLYMERS AND THE ENVIRONMENT
(2021)
Article
Chemistry, Applied
Mohamed Abdel Salam, Abdulmohsen A. Alshehri, Wilhelm Schwieger, Mohamed Mokhtar
Summary: The purification and remediation of the environment by removing heavy metals such as bismuth is crucial. In this study, Na-ilerite nanoclay was prepared and treated to produce SiO2 pillared ilerite, leading to a significant increase in the specific surface area. The pillared ilerite nanoclay showed great potential as an efficient adsorbent for removing Bi(III) from model solutions and environmental samples.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Biotechnology & Applied Microbiology
Belete Geremew, Dagme Zewde
Summary: In this study, Hagenia abyssinica leaf powder (HALP) adsorbent was used to successfully remove methyl violet dye from aqueous solution. The optimum adsorption conditions were determined as 0.2 g adsorbent dose, 100 mg/L dye solution, 50 min contact time, and a solution pH of 6. The adsorption process followed the Langmuir model with a high adsorption capacity. The thermodynamic data indicated that the adsorption process is endothermic, spontaneous, and exhibits randomness at the HALP/solution interface.
ENVIRONMENTAL TECHNOLOGY & INNOVATION
(2022)
Article
Chemistry, Inorganic & Nuclear
Imran Ali, Zeid A. ALOthman, X. Y. Mbianda, Al Arsh Basheer
Summary: Nanoporous carbon was synthesized and characterized, and it exhibited a high removal efficiency of 94.0% for amoxicillin antibiotic in water. The adsorption process followed Langmuir, Temkin and D-Rs models, and it was controlled by a pseudo-first-order kinetic model. Thermodynamic analysis indicated that the adsorption was spontaneous. This inexpensive method could be employed for large-scale removal of amoxicillin, achieving a high adsorption level of 572 μg/g.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Abdenacer Idrissi, Pal Jedlovszky
Summary: The thermodynamic changes occurring upon mixing small monovalent alcohols and water are mainly governed by the entropic term, with the size and branching of the apolar groups affecting the miscibility of the mixture. The addition of alcohol to water induces hydrophobic hydration, while the addition of water to alcohol-rich mixtures provides additional H-bonds to order the alcohol molecules. Increasing size and decreasing branching of the apolar groups lead to partial miscibility with a miscibility gap occurring in water-rich compositions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Zhenjian Liu, Chao Pu, Xidong Du, Hong Yin, Yugang Cheng
Summary: The combined effects of surface chemistry and pore structure on water vapor adsorption characteristics of coal were studied. The results showed that water vapor adsorption depends on surface chemistry but not pore structure. The monolayer adsorption capacity decreases with increasing coal rank. The diffusion coefficient also decreases with coal rank, and the diffusion activation energy for high-volatile bituminous is higher than the other coals.
ARABIAN JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Stefan Hervo-Hansen, Jan Heyda, Mikael Lund, Nobuyuki Matubayasi
Summary: The solvation of caffeine in different salts from the Hofmeister series was studied using molecular dynamics and energy-representation theory. The results showed that cations increased the solubility of caffeine by binding to the polar groups, while anions caused caffeine to aggregate by perturbing water. The excluded-volume effect was found to be the main mechanism for the perturbation of caffeine solvation by salt.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Sesegma Ts. Khankhasaeva, Sayana V. Badmaeva, Marina V. Ukhinova
Summary: The adsorption of diclofenac (DCF), a common pharmaceutical pollutant, on Fe2O3-pillared montmorillonites (Fe-PMts) was studied. Fe-PMts were synthesized by intercalation of natural montmorillonite with iron polyoxocations. The pillaring process significantly increased the specific surface area and sorption capacity of the clay. The pH, sorbent content, DCF concentration, and temperature were found to be the main factors affecting DCF adsorption. The kinetic data and adsorption isotherm were analyzed using various models, and the results showed that the adsorption followed pseudo-second order kinetics and Langmuir isotherm. The thermodynamic parameters indicated that the adsorption of DCF on Fe-PMt was spontaneous and exothermic. Fe-PMt was proven to be an effective and environmentally friendly sorbent for DCF removal in pharmaceutical wastewater treatment.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Kang Li, Jia-Min Hu, Wei-Min Qin, Jing Guo, Yue-Peng Cai
Summary: This study demonstrates a method of transforming hydrophobic molecular scaffolds into hydrophilic ones, enhancing solubility and facilitating self-assembly by N/O heteroatom doping. The Hansen solubility parameters and hydrogen bonding solubility parameter provide evidence of the influence of N/O doping species and positions on the solubility.
COMMUNICATIONS CHEMISTRY
(2022)
Article
Engineering, Environmental
S. Sujatha, M. Rajasimman
Summary: The study successfully utilized environmentally friendly technology to extract arsenic, with GELM achieving a maximum extraction rate of 99% and the ability to be reused multiple times. The extraction process follows a first-order reaction, indicating an endothermic, spontaneous nature.
JOURNAL OF WATER PROCESS ENGINEERING
(2021)
Article
Chemistry, Inorganic & Nuclear
Imran Ali, Gunel T. Imanova, Abdullah Alamri, Sayed Zenab Hasan, Al Arsh Basheer
Summary: Polyhydroquinone graphene oxide nanocomposite was synthesized and used for the removal of cephalexin antibiotic from water. The experimental results showed that the nanocomposite has a high efficiency in removing cephalexin, and the sorption process is spontaneous. Simulation investigation confirmed the physical sorption of cephalexin on the nanocomposite.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Zeid A. ALOthman, Ahmad Yacine Badjah, Osamah M. Alduhaish, Karthik Rathinam, Stefan Panglisch, Imran Ali
Summary: Copper nanoparticles were synthesized and utilized to remove ketoprofen pollutant, showing excellent adsorption performance and cost-effectiveness for natural water resources.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Y. Isaac Yang, Jun Zhang, Xing Che, Lijiang Yang, Yi Qin Gao
JOURNAL OF CHEMICAL PHYSICS
(2016)
Article
Chemistry, Multidisciplinary
Jun Zhang, Zhen Zhang, Yi Isaac Yang, Sirui Liu, Lijiang Yang, Yi Qin Gao
ACS CENTRAL SCIENCE
(2017)
Article
Chemistry, Physical
Yi Isaac Yang, Michele Parrinello
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
Article
Chemistry, Physical
Dan Mendels, Giovannimaria Piccini, Z. Faidon Brotzakis, Yi I. Yang, Michele Parrinello
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Yi Isaac Yang, Haiyang Niu, Michele Parrinello
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2018)
Article
Physics, Multidisciplinary
Haiyang Niu, Yi Isaac Yang, Michele Parrinello
PHYSICAL REVIEW LETTERS
(2019)
Article
Chemistry, Physical
Yi Isaac Yang, Qiang Shao, Jun Zhang, Lijiang Yang, Yi Qin Gao
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Jun Zhang, Yao-Kun Lei, Xing Che, Zhen Zhang, Yi Isaac Yang, Yi Qin Gao
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2019)
Article
Chemistry, Physical
Jun Zhang, Yi Isaac Yang, Frank Noe
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2019)
Review
Chemistry, Physical
Jun Zhang, Yao-Kun Lei, Zhen hZang, Junhan Chang, Maodong Li, Xu Han, Lijiang Yang, Yi Isaac Yang, Yi Qin Gao
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Physical
Xu Han, Jun Zhang, Yi Isaac Yang, Zhen Zhang, Lijiang Yang, Yi Qin Gao
Summary: In this study, metadynamics and selective integrated tempering sampling were combined to simulate an intra-molecular Diels-Alder reaction in explicit solvents. The analysis of reactive trajectories revealed a concerted mechanism and the crucial role of hydrogen bonding in the water-accelerated reaction. The dynamics of chirality formation varied significantly with solvents.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Yao-Kun Lei, Zhen Zhang, Xu Han, Yi Isaac Yang, Jun Zhang, Yi Qin Gao
Summary: Understanding the reaction mechanism is crucial for controlling chemical reactions. This paper develops a machine learning method to consider the influence of velocity on the reaction process. The method can tackle high-dimensional realistic systems and locate the transition zone in the phase space. The study also investigates the impact of solvents on the reaction process and finds a positive correlation between the efficiency of energy transfer and the reaction rate.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Maodong Li, Jun Zhang, Haiyang Niu, Yao-Kun Lei, Xu Han, Lijiang Yang, Zhiqiang Ye, Yi Isaac Yang, Yi Qin Gao
Summary: Water, one of the most abundant molecules on Earth, presents a challenge in understanding its various phases. This study offers effective methods to distinguish between water and different ice states and calculate their structural and thermodynamic properties. Additionally, a simple model is proposed to explain the stability of different ice states.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Jun Zhang, Sirui Liu, Mengyun Chen, Haotian Chu, Min Wang, Zidong Wang, Jialiang Yu, Ningxi Ni, Fan Yu, Dechin Chen, Yi Isaac Yang, Boxin Xue, Lijiang Yang, Yuan Liu, Yi Qin Gao
Summary: This paper introduces EvoGen, a meta generative model based on coevolutionary information, to address the underperformance of AlphaFold2 on poor MSA targets. By using calibrated or virtually generated sequences, EvoGen enables accurate folding in the low-data regime and even achieves encouraging performance with single-sequence predictions. This approach not only improves the generalization of AlphaFold2 for orphan sequences but also has applications in high-throughput settings.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Jun Zhang, Yao-Kun Lei, Yi Isaac Yang, Yi Qin Gao
JOURNAL OF CHEMICAL PHYSICS
(2020)