Article
Environmental Sciences
Soeun Moon, Jin Ryu, Jongkook Hwang, Chang-Gu Lee
Summary: Ordered mesoporous carbons (OMCs) with controlled mesopore lengths and volumes were synthesized and investigated for the removal of methylene blue (MB) dye from aqueous solutions. The OMCs exhibited narrow pore size distributions and decreased pore lengths, resulting in improved accessibility and utilization of internal mesopores. The adsorption of MB on the prepared OMCs followed pseudo-second-order kinetics and was significantly faster compared to commercial activated carbon. Langmuir adsorption isotherm described the equilibrium adsorption data, and the adsorption capacity of OMCs was proportional to their specific surface area. The adsorption of MB on OMCs was endothermic, spontaneous, and involved physical and chemisorption processes.
Article
Environmental Sciences
Thanh-Binh Nguyen, Thi-Bao-Chau Ho, Chin-Pao Huang, Chiu-Wen Chen, Shu-Ling Hsieh, Wen-Pei Tsai, Cheng-Di Dong
Summary: The study investigated the adsorption of tetracycline on high-density polyethylene particles and found that pH controls the surface charge of PE particles. Tetracycline adsorption onto PE particles was rapid, following the pseudo-second-order rate law. In addition to specific chemical interactions, polar forces played a significant role in controlling TC adsorption onto PE particles.
ENVIRONMENTAL POLLUTION
(2021)
Article
Chemistry, Physical
Alejandro Diaz-Marquez, Guillaume Stirnemann
Summary: Thermodiffusion, also known as thermophoresis, is the phenomenon where the spatial distributions of components in liquid or gas phases become uneven in response to a temperature gradient. While the complete molecular understanding of thermophoresis is still lacking, all-atom molecular dynamics simulations are a valuable tool for investigating the molecular origins of this phenomenon. Challenges exist in implementing thermophoretic settings in silico, but a robust approach has been proposed for tackling thermophoresis in dilute realistic solutions at the molecular level.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Engineering, Environmental
Ching-Lung Chen, Yu-Jen Shih, Jenn Fang Su, Kuan-Ling Chen, Chin-Pao Huang
Summary: Mesoporous zirconium pyrophosphate (ZPP) adsorbents were synthesized using six quaternary ammonium salts as template, with C18-ZPP exhibiting the highest specific surface area and fluoride adsorption density. The Zr to C18 molar ratio of 0.57:1 resulted in the best fluoride adsorption capacity among all ZPP adsorbents prepared.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Physics, Multidisciplinary
V. Shikin
Summary: This passage discusses the screening properties of weakly conducting liquids, using the theory of ionic equilibria to describe and explain water and its diluted solutions.
Article
Chemistry, Analytical
Katelyn M. Schockman, Robert H. Byrne
Summary: This work introduces a novel method to determine the ionic strength in dilute aqueous solutions. By combining conductometric and spectrophotometric measurements, the authors were able to improve the accuracy and precision of the measurements.
ANALYTICA CHIMICA ACTA
(2022)
Article
Engineering, Chemical
Erez B. Ruck, Gidon Amikam, Yonatan Darom, Naama Manor-Korin, Youri Gendel
Summary: A two-step catalytic process is proposed for the recovery of silver ions from aqueous solutions, involving the reduction of Ag+ ions into metal particles and subsequent oxidation to regenerate the pure Ag+ concentrate. The experimental results show complete removal of Ag+ ions within a short period of time, with effective separation of silver and copper ions within the process.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Engineering, Chemical
Liu-Ying Yu, Ke-Jun Wu, Chao-Hong He
Summary: This study demonstrated the application of a hydrophobic deep eutectic solvent system for the efficient recovery of lithium ions from dilute aqueous solutions. The results showed that the system had high selectivity for Li+ and remained stable during multiple extraction cycles.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Multidisciplinary Sciences
Wenhui Zhao, Yunxiang Sun, Weiduo Zhu, Jian Jiang, Xiaorong Zhao, Dongdong Lin, Wenwu Xu, Xiangmei Duan, Joseph S. Francisco, Xiao Cheng Zeng
Summary: This study reports the computational evidence of the spontaneous formation of two-dimensional alkali chloride crystalline/non-crystalline nanostructures in dilute aqueous solution under nanoscale confinement. The unique salt nucleation behavior is attributed to the nanoscale confinement and strongly compressed hydration shells of ions, leading to interesting physicochemical properties of aqueous solutions under nanoscale confinement.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Alejandro Diaz-Marquez, Guillaume Stirnemann
Summary: Thermodiffusion is a phenomenon where molecules in a mixture exhibit concentration gradients under a temperature gradient. Research suggests that the difference in masses between mixture components affects the Soret coefficient significantly, and adjusting the mass of solute and solvent can change the solution from thermophobic to thermophilic.
EUROPEAN PHYSICAL JOURNAL E
(2022)
Article
Chemistry, Physical
Carlos A. Salinas-Soto, Yeojin Choe, Su-Mi Hur, Abelardo Ramirez-Hernandez
Summary: In this study, extensive simulations were performed using dissipative particle dynamics to investigate the effect of grafting density, backbone length, and sidechain length on the conformations of comb-like polymers. The simulation results reveal that the effective Kuhn length increases as grafting density and sidechain length increase, resulting in comb-like polymers adopting extended conformations.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Edoardo Basilico, Sabrina Marcelin, Remy Mingant, Jean Kittel, Marion Fregonese, Richard Barker, Joshua Owen, Anne Neville, Francois Ropital
Summary: Water containing CO2 can form a protective pseudo-passive corrosion product layer on carbon steel, but oxygen contamination can significantly alter the corrosion behavior.
Article
Chemistry, Physical
Tong Sun, Barbara E. Wyslouzil
Summary: This study investigates the vapor-liquid nucleation and freezing of aqueous-alcohol nanodroplets, revealing that the presence of alcohol affects particle formation temperatures and surface partitioning preferences. The freezing process is perturbed less by 1-hexanol and 1-pentanol compared to their branched isomers. Furthermore, the presence of alcohols lowers the freezing temperature relative to pure water, but ice nucleation rates change by less than a factor of 2-3 for all cases studied.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Green & Sustainable Science & Technology
Panagiotis Xanthopoulos, Koen Binnemans
Summary: This study investigated the simultaneous removal of Cd2+, Mn2+, and Zn2+ from dilute aqueous solutions using foam separation technique, demonstrating that these metals can be completely removed under specific conditions. Experimental results showed that parameters such as the molar ratio of collector to metals, auxiliary ligand concentration, and nitrogen gas flow rate significantly affect the removal efficiency. The modeled speciation suggested a combination of ion flotation and precipitate flotation for the separation of metals from the bulk solution to the foam phase.
JOURNAL OF SUSTAINABLE METALLURGY
(2021)
Article
Energy & Fuels
Hongliang Li, Hua Han, Yue Wang, Xianshu Dong, Hongli Yang, Minqiang Fan, Yang Hu, Zeyu Feng
Summary: This study investigates the interactions between coal macerals and the 001 surface of Na-, K-, and Ca-montmorillonite using an atomic force microscope. The results show that Na- and Ca-montmorillonite surfaces exhibit chaotropic and kosmotropic properties when adjacent to coal surfaces, while K-montmorillonite surface displays these properties when close to liptinite and inertinite, respectively. The chaotropic or kosmotropic nature of the surfaces is determined by the coordination number of cations and the wettability of the hydrophobic surface.
Article
Chemistry, Physical
Zeljko Rapljenovic, Nikolina Novosel, Damir Dominko, Virna Kisicek, David Rivas Gongora, Duro Drobac, Mladen Prester, Denis Vinnik, Liudmila N. Alyabyeva, Boris P. Gorshunov, Tomislav Ivek
Summary: This study presents the frequency-dependent magnetic susceptibility and dc electric transport properties of three different compositions of hexaferrite Ba1-xPbxFe12-yAlyO19 single crystals. The correlation between the activation energies of the dc electric transport and the ac magnetic susceptibility is found to persist over the entire studied range of aluminum substitution y = 0-3.3, pointing toward a general relaxation mechanism in ferrimagnetic semiconductors that directly affects the dynamic magnetic properties via electrical transport.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Crystallography
Nikolina Novosel, David Rivas Gongora, Zvonko Jaglicic, Emil Tafra, Mario Basletic, Amir Hamzic, Teodoro Klaser, Zeljko Skoko, Kresimir Salamon, Ivna Kavre Piltaver, Mladen Petravic, Bojana Korin-Hamzic, Silvia Tomic, Boris P. Gorshunov, Tao Zhang, Tomislav Ivek, Matija Culo
Summary: This study investigates the changes in properties of La1-xCaxMnO3 ceramic samples with different grain sizes at the boundary between CO/AFM insulating and FM metallic phases. It is found that as disorder increases, the resistivity decreases significantly, VRH collapses, the CO/AFM phase is suppressed, and FM contribution increases. These results are interpreted within the core-shell model and Anderson localization theory.
Article
Physics, Multidisciplinary
Ralf Blossey, Rudolf Podgornik
Summary: This article discusses the importance of aqueous dielectrics in soft- and bio-nano matter systems and reviews the existing continuum phenomenological approaches. It also explores important conceptual issues for the development of a more fundamental continuum theory of liquid dielectrics and proposes a generalized approach to the dielectric behavior of such systems.
Article
Chemistry, Physical
Sunita Kumari, Shikha Dwivedi, Rudolf Podgornik
Summary: This study investigates the thermodynamics of charged systems using a recently developed Legendre transform approach. It explores the general form of screening length in Voorn-Overbeek-type theories and finds that the screening length derived from non-electrostatic terms in the Flory-Huggins and Voorn-Overbeek type theories exhibits distinct behavior compared to the standard Debye screening length.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Xin Lou, Qing Yang, Yu Ding, Peng Liu, Ke Chen, Xin Zhou, Fangfu Ye, Rudolf Podgornik, Mingcheng Yang
Summary: Broken time-reversal and parity symmetries in active spinner fluids lead to a nondissipative odd viscosity, resulting in phenomena not achievable in traditional passive or active fluids. Our study demonstrates that the odd viscosity itself can cause a Hall-like transport when the active chiral fluid flows through a quenched matrix of obstacles, resembling an anomalous Hall effect. The Hall-like velocity depends on spinner activity and longitudinal flow due to the interplay between odd viscosity and spinner-obstacle collisions.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Microbiology
Puja Adhikari, Bahaa Jawad, Rudolf Podgornik, Wai-Yim Ching
Summary: This study provides a detailed analysis of the impact of the Omicron mutations on the cleavage sites in SARS-CoV-2. By using a novel computational method, the researchers found that the Omicron mutations significantly increase the size and positive charge of the relevant protein structural unit, which is important for understanding their biological role in the infection process.
Article
Physics, Multidisciplinary
R. Blossey, R. Podgornik
Summary: We present a comprehensive continuum model that can handle both electrostatic and structural interactions in liquid dielectrics. Using a two-order parameter description based on charge density and polarization, we derive a field-theoretic model that generalizes previous theories. Our theory explicitly includes electrostatic and structural interactions in the bulk of the liquid and allows for polarization charges within a Drude model. We provide a detailed description of the boundary conditions, including the charge regulation mechanism and surface polarization, and analyze an exemplary model case. Future applications for predicting and validating experimental results are outlined.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2023)
Article
Mathematics, Interdisciplinary Applications
Tomislav Ivek, Domagoj Vlah
Summary: We submitted our solution to the Extreme Value Analysis 2021 Data Challenge, aiming to accurately predict distributions of wildfire frequency and size in missing spatio-temporal regions. To achieve this, we developed a variant of variational autoencoder models called Conditional Missing data Importance-Weighted Autoencoder (CMIWAE). Our deep latent variable generative model requires minimal feature engineering and is not tied to the specific scoring in the Data Challenge. It is trained on incomplete data, with the sole objective of maximizing the log-likelihood of observed wildfire information. We alleviate the impact of the relatively low number of training samples by employing stochastic sampling from a variational latent variable distribution and ensembling CMIWAE models trained and validated on different data splits.
Article
Materials Science, Multidisciplinary
Jelena Vukasinovic, Zeljko Rapljenovic, Milica Pocuca-Nesic, Tomislav Ivek, Zorica Brankovic, Goran Brankovic
Summary: The influence of structural defects on the electrical properties of spark plasma sintered BaSn1-xSbxO3 (BSSO, x = 0.00 and 0.08) ceramic samples was investigated. X-ray photoelectron spectroscopy (XPS) revealed the presence of oxygen vacancies (V-O) and mixed oxidation states of tin (Sn2+/Sn4+) in both samples. The undoped BSSO sample showed non-standard semiconductor behavior, while the doped samples exhibited heavily-doped semiconductor behavior.
MATERIALS RESEARCH EXPRESS
(2023)
Review
Biochemistry & Molecular Biology
Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik
Summary: In this review, the authors use density functional theory calculations to analyze the atomic-scale interactions and consequences of mutations in the spike protein of SARS-CoV-2. They provide a detailed description of the key amino acids and functions of each domain and speculate on how mutations affect these properties. The results show that S-protein mutations in different variants cause increased positive charge, altered interatomic interactions, and disrupted hydrogen bond networks.
Article
Biochemistry & Molecular Biology
Hao Wu, Zhong-Can Ou-Yang, Rudolf Podgornik
Summary: Recent experiments have shown that the osmotic pressure across the GUV membrane is balanced by the formation of daughter vesicles through endocytosis. We investigated the role of these daughter vesicles in osmotic regulation and found that they act as osmoticants, contributing to an extra osmotic pressure component. Our results highlight the importance of osmotic regulation in cellular processes.
Article
Chemistry, Multidisciplinary
Olga V. Konevtsova, Ivan Yu. Golushko, Rudolf Podgornik, Sergei B. Rochal
Summary: Unlike other viruses, Cypoviruses have a doubly protected genome due to being embedded in a perfect polyhedrin crystal. A symmetry-based approach is proposed to predict the interface structure between the capsids and the crystal. The study reveals a remarkable match between the surfaces of Cypovirus and the polyhedrin matrix, highlighting the important role of VP5 proteins in embedding the virus and discussing the relationship between protein activity and superstructure formation.
NANOSCALE ADVANCES
(2023)
Article
Physics, Multidisciplinary
James Daniel Farrell, Jure Dobnikar, Rudolf Podgornik
Summary: The stability of RNA viruses is influenced by genome topology and the interactions between RNA and capsid proteins. Through modeling, the genome topology is encoded as a graph, with adjacent packaging signals mapped to edges. Through simulations and evaluation of osmotic pressure, it is found that virion stability is dependent on both genome topology and degree of confinement. It is predicted that MS2 bacteriophage would prefer a more linear genome topology.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Chemistry, Physical
Hu Ruixuan, Arghya Majee, Jure Dobnikar, Rudolf Podgornik
Summary: This study investigates the interaction between two charge regulating spherical macroions with dielectric interior and dissociable surface groups in a monovalent electrolyte solution. The research finds symmetry breaking transitions from symmetric to asymmetric charge distribution, resulting in annealed charge patchiness and like-charge attraction even in a univalent electrolyte.
EUROPEAN PHYSICAL JOURNAL E
(2023)
Article
Chemistry, Physical
Sergei B. Rochal, Olga V. Konevtsova, Ivan Yu. Golushko, Rudolf Podgornik
Summary: Understanding the principles of protein arrangement in viral capsids and similar protein shells can lead to the development of new antiviral strategies and the design of artificial protein cages. By analyzing small spherical shells made from a single type of protein, researchers have discovered correlations between protein mass centers and packing arrangements, as well as proposed models for different shapes and anisotropy of proteins. The study also reveals energy and symmetry reasons controlling capsid structures, including handedness and interprotein bonds.
