Article
Chemistry, Physical
Edith Cedillo-Cruz, Daniel Garcia-Ramos, Hector Dominguez
Summary: Molecular dynamics simulations were used to study the retention of metal contaminants with surfactant molecules, showing that SDS micelles generally performed better for mercury ions trapping.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Tomohiro Imura, Satohiro Yanagisawa, Toshiaki Taira
Summary: We report the synergistic effect of microbial cyclic lipopeptide surfactin (SF) and petroleum-derived surfactant sodium dodecyl sulfate (SDS). Addition of a small amount of SF (0.1 mol %) reduces the critical micelle concentration (CMC) of SDS, minimizing SDS consumption without loss of surface activity. Surface tension measurement and nuclear magnetic resonance spectroscopy indicate attractive interactions between SDS and SF, with an extremum observed at a mole fraction of 0.7.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Yingmei Wang, Aili Niu, Shenghao Liu, Ji Chen, Xuemin Zhang, Jing Zhan
Summary: In this study, the effects of tetra-n-butylammonium bromide (TBAB) and its mixtures with sodium dodecyl sulfate (SDS) and nanographite on the formation of carbon dioxide hydrates were investigated. The results showed that the mixtures of TBAB alone or with SDS or nanographite reduced the induced nucleation time. The concentration of SDS and nanographite had varying effects on the nucleation time. The rate and conversion of hydrate formation were influenced by the TBAB-SDS and TBAB-nanographite systems, with different concentrations yielding different results. Overall, the use of different accelerators had minimal impact on the total production, conversion, and formation rate of carbon dioxide hydrates.
Article
Environmental Sciences
Maria Sergeeva, Anton Petukhov, Dmitry Shablykin, Nikita Mokhnachev, Maxim Trubyanov, Andrey Vorotyntsev, Ilya Vorotyntsev, Vladimir Malyshev, Vladimir Vorotyntsev
Summary: This study experimentally determined the vapor-liquid equilibrium data for a gas mixture of methane and carbon dioxide with different aqueous solutions, and compared the results with simulation data. It was found that methane has a lower solubility in the aqueous solutions compared to carbon dioxide. The most suitable methods for calculating the solubility of carbon dioxide in different solutions were determined based on the experimental data and simulation results. These findings are important for the purification of natural gas from carbon dioxide using gas hydrate crystallization technology.
ENVIRONMENTAL ENGINEERING AND MANAGEMENT JOURNAL
(2022)
Article
Chemistry, Physical
Julien Schmitt, Vincenzo Calabrese, Marcelo A. A. da Silva, Kazi M. Z. Hossain, Peixun Li, Najet Mahmoudi, Robert M. M. Dalgliesh, Adam L. L. Washington, Janet L. L. Scott, Karen J. J. Edler
Summary: In this study, the physical properties and structural behavior of TEMPO-oxidized cellulose nanofibril (OCNF) suspensions in the presence of different surfactants were investigated using small angle neutron scattering (SANS) and rheology. Four surfactants with the same hydrophobic tail length but different headgroups were studied. The SANS results showed attractive interactions between OCNFs in the presence of anionic or zwitterionic surfactants, leading to gelation. Addition of a small amount of cationic surfactant allowed the formation of a tough gel by adsorbing onto the OCNF surface.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemical Research Methods
Luis M. G. Torquato, Nelson Helaine, Yufan Cui, Roisin O'Connell, Jeremie Gummel, Eric S. J. Robles, David Jacob, Joao T. Cabral
Summary: We investigated the coupling of dynamic light scattering (DLS) in microfluidics using a contact-free fibre-optic system for under-flow characterization of various solutions, dispersions, and structured fluids. The system was validated and evaluated with different model systems and the analysis method was examined as a function of flow velocity. We demonstrated the continuous flow measurement of a binary surfactant/salt solution with varying micellar dimensions within a few minutes.
Article
Veterinary Sciences
Yosra A. Soltan, Amr S. Morsy, Nesrein M. Hashem, Mahmoud A. Elazab, Mohamed A. Sultan, Amr El-Nile, Haneen N. Marey, Gomaa Abo El Lail, Nagwa El-Desoky, Nourhan S. Hosny, Ahmed M. Mahdy, Elsayed E. Hafez, Sobhy M. A. Sallam
Summary: Through chemical and mechanical modifications, the organically modified nano montmorillonite (MNM) proved to reduce the adverse effects of AFB1 contaminated diets in vitro, with a recommended dose of 500 mg/kg DM.
BMC VETERINARY RESEARCH
(2022)
Article
Construction & Building Technology
Dujian Zou, Ming Zhang, Shanshan Qin, Tiejun Liu, Wenhao Tong, Ao Zhou, Andrey Jivkov
Summary: This study provides insights into the dissolution process of calcium from cement hydrates exposed to sodium sulfate solution, suggesting that the presence of sulfate ions accelerates the dissolution of calcium in cement hydrates and modifies the equilibrium curve of calcium leaching.
CONSTRUCTION AND BUILDING MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Marzieh Mirzamani, Arnab Dawn, Vinod K. Aswal, Ronald L. Jones, Ed D. Smith, Harshita Kumari
Summary: The study investigates a simplified perfume accord within a mixed surfactant system, analyzing its phase diagram, geometry of surfactant self-assembly, and positioning of perfume molecules using small-angle neutron scattering and NMR. The results provide insight into the encapsulation and release of perfume in a commercially relevant system.
Article
Chemistry, Multidisciplinary
Shang Gao, Chrystian Ochoa, Vivek Sharma, Samanvaya Srivastava
Summary: The addition of salt significantly alters the stratification drainage process in micellar foam films formulated with ionic surfactants, leading to smaller step sizes and fewer steps in the thinning of the films. The long-range correlations between micelles are weakened, resulting in a rich nanoscopic topography and smaller intermicellar distances.
Article
Chemistry, Analytical
Marko Pavlovic, Heman Kumar Ramiya Ramesh Babu, Saveh Djalali, Milan Vranes, Vasa Radoni, Lukas Zeininger
Summary: A novel method for monitoring mineral content of drinking water using responsive complex emulsions was reported, showing changes in droplet morphology to reflect variations in surfactant effectiveness due to metal cation addition. The study demonstrated that salt concentration and valency can influence the extent of droplet response, with divalent cations resulting in a more pronounced response. This device concept may provide a simple and cost-effective alternative for rapid monitoring of water hardness levels.
ANALYTICAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Francesca Saitta, Stefania Mazzini, Luce Mattio, Marco Signorelli, Sabrina Dallavalle, Andrea Pinto, Dimitrios Fessas
Summary: The study found that the interaction between stilbenoids and bacterial cell membranes involves various molecular determinants and mechanisms, which are well correlated with previously assessed microbiological evidence.
Article
Materials Science, Ceramics
Shuai Xie, Mingliang Yuan, Tanxin Wang, Jingjun Liu, Junqing Yan, Zhen Li, Jing Peng
Summary: In this study, homogeneous monodisperse manganese carbonate (MnCO3) microspheres were synthesized using a co-precipitation method and their dispersion characteristics were investigated using different surfactants. The results showed that the addition of anionic surfactant SDS enabled the synthesis of MnCO3 microspheres with superior tap density. Furthermore, LiMn2O4 cathode material synthesized using spherical MnCO3 as a template exhibited excellent electrochemical performance.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Multidisciplinary
Mokhtar Mabrouk, Israa I. Abdelfattah, Fotouh R. Mansour
Summary: A micellar liquid chromatographic method was developed for the separation and analysis of four anti-viral drugs. The method utilized a Thermo Hypersil ODS C18 HPLC column with an isocratic elution mode. By optimizing four factors simultaneously using Design Expert 8 software, a quadratic D-optimal model was created to achieve maximum resolution between peaks and minimize run time. The method was found to be linear and successfully applied to the analysis of the drugs in tablets.
SUSTAINABLE CHEMISTRY AND PHARMACY
(2023)
Article
Polymer Science
Tomoki Nishimura, Shota Fujii, Kazuo Sakurai, Yoshihiro Sasaki, Kazunari Akiyoshi
Summary: The self-assembly of graft copolymers has attracted attention due to the unique morphologies obtained. The persistence length of the main chain is a structural control factor, leading to the formation of different structures based on chain flexibility. This study may provide new guidelines for designing graft copolymers with specific morphologies.
Article
Multidisciplinary Sciences
Federico Palazzetti, Cecilia Coletti, Alessandro Marrone, Fernando Pirani
Summary: Multidimensional potential energy surfaces for heavy noble gas-propylene oxide systems were obtained using a phenomenological method. These surfaces, solely determined by anisotropic van der Waals interaction components, were given in an analytical form and can easily be used in molecular simulations. The study identified several potential energy minima on the surfaces, which were verified and characterized using high level ab initio calculations.
Article
Chemistry, Physical
Demian Marchione, Luca Mancini, Pengxiao Liang, Gianmarco Vanuzzo, Fernando Pirani, Dimitrios Skouteris, Marzio Rosi, Piergiorgio Casavecchia, Nadia Balucani
Summary: The study investigates the reaction between cyano radicals and cyanoethene through experiments and calculations, revealing the dominant product formation and their potential presence in cold interstellar clouds and the atmosphere of Titan.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Editorial Material
Biochemistry & Molecular Biology
Jorge M. C. Marques, Frederico Prudente, Fernando Pirani
Article
Biochemistry & Molecular Biology
Emilia Valenca Ferreira de Aragao, Luca Mancini, Noelia Faginas-Lago, Marzio Rosi, Dimitrios Skouteris, Fernando Pirani
Summary: In this study, a new theoretical approach is proposed to investigate the reaction between the cyano radical and cyanoacetylene molecule. The approach combines statistic RRKM calculations with a semiempirical analysis to derive the rate coefficient for this reaction. The obtained rate coefficient is compared with previous theoretical and experimental investigations, revealing the strengths and weaknesses of the new approach.
Article
Physics, Fluids & Plasmas
Qizhen Hong, Massimiliano Bartolomei, Fernando Pirani, Fabrizio Esposito, Quanhua Sun, Cecilia Coletti
Summary: The accurate modelling of vibrational quenching events in air plasmas is crucial for the design of aircrafts and simulation of atmospheric conditions. The study also highlights the significance of new computational approaches in understanding non-adiabatic vibro-electronic deactivation processes.
PLASMA SOURCES SCIENCE & TECHNOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Caio Vinicius Sousa Costa, Guilherme Carlos Carvalho de Jesus, Luiz Guilherme Machado de Macedo, Fernando Pirani, Ricardo Gargano
Summary: In this study, the binding features of adducts formed by noble gas atoms and oxygen molecules were characterized using various theoretical methods. The results indicate that dispersion attraction is the main factor contributing to the stability of these complexes, with charge transfer playing a minor role throughout all adducts.
Article
Biochemistry & Molecular Biology
Maria Rutigliano, Fernando Pirani
Summary: The inelastic scattering of N-2 molecules from silica surfaces at 100 K was investigated using a semiclassical collision model with appropriate treatment of long-range interaction forces. The study determined the probabilities for different elementary surface processes triggered by quartz and compared them with those for cristobalite. In addition, the final roto-vibrational distributions of N-2 molecules undergoing inelastic scattering were characterized, showing different effects for the two silica polymorphs.
Article
Chemistry, Multidisciplinary
Stefano Falcinelli, Franco Vecchiocattivi, Fernando Pirani
Summary: The authors propose an optical potential formulation to describe the topology of prototypical chemi-ionization reactions of excited state neon with argon, nitrogen, and ammonia molecules. The stereo-dynamic topology of chemi-ionizations is related to the centrifugal barrier of colliding reactants, which acts as a selector of the orbital quantum number effective for reaction in a state-to-state treatment. The accurate formulation of the Optical interaction potentials obtained by the combined analysis of scattering and spectroscopic experimental findings sheds light on the structure, energy, and angular momentum couplings of the precursor state controlling the stereo-dynamics of prototypical chemi-ionization reactions.
COMMUNICATIONS CHEMISTRY
(2023)
Article
Chemistry, Physical
Esther Garcia-Arroyo, Jose Campos-Martinez, Massimiliano Bartolomei, Marta I. Hernandez, Fernando Pirani, Nadine Halberstadt
Summary: In this study, an adiabatic separation of the rotational motion of H2 molecules is applied to build effective pseudoatom-ion potentials for (H2)nNa+/Cl- clusters. The accuracy of this adiabatic model is confirmed by comparing with simulations that explicitly describe molecular rotations. Additionally, differences in cluster stabilities and coordination shells are found depending on the spin isomer, particularly for anionic clusters.
Article
Optics
Qizhen Hong, Loriano Storchi, Massimiliano Bartolomei, Fernando Pirani, Quanhua Sun, Cecilia Coletti
Summary: Rate coefficients for vibrational energy transfer between molecular nitrogen and hydrogen were calculated using a mixed quantum-classical method. These data are crucial for simulating discharges in N-2/H-2 plasma and atmospheric/interstellar medium chemistry. The obtained rates differed significantly from those predicted by first-order perturbation theories. Additionally, different Machine Learning models based on Gaussian Process or Neural Network techniques were analyzed to generate complete datasets of inelastic scattering rate coefficients.
EUROPEAN PHYSICAL JOURNAL D
(2023)
Article
Biochemistry & Molecular Biology
Luca Schio, Michele Alagia, Robert Richter, Vitali Zhaunerchyk, Stefano Stranges, Fernando Pirani, Franco Vecchiocattivi, Marco Parriani, Stefano Falcinelli
Summary: The behavior of nitrosyl chloride (ClNO) exposed to ionizing radiation was studied by directly probing valence-shell electrons in temporal coincidence with ions originating from the fragmentation process of transient ClNO2+. A molecular dication, ClNO2+, was produced through double photoionization with synchrotron radiation. The experiment was conducted at the Elettra Synchrotron Facility of Basovizza (Trieste, Italy) with a linearly polarized light beam parallel to the ClNO molecular beam axis. The double ionization threshold energy of ClNO and six dissociation channels producing various ion pairs have been measured.
Review
Chemistry, Physical
Stefano Falcinelli, David Cappelletti, Franco Vecchiocattivi, Fernando Pirani
Summary: The present review focuses on the role of the precursor state in controlling the dynamical evolution of elementary processes. The structures and stability of the precursor state are difficult to characterize quantitatively. The formulation of intermolecular forces and the application of phenomenological methods have provided important insights into understanding the precursor state and its evolution. This information is particularly valuable for chemi-ionization reactions and has the potential to benefit other elementary processes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Qizhen Hong, Loriano Storchi, Quanhua Sun, Massimiliano Bartolomei, Fernando Pirani, Cecilia Coletti
Summary: In this study, complete data sets of vibration-to-vibration and vibration-to-translation rate coefficients for N-2-N-2 collisions, as well as transport properties, were calculated in the temperature range 100-9000 K. The improved mixed quantum-classical dynamics approach allowed for more realistic and flexible representations, and the role of intra- and intermolecular potentials on the rates and properties was analyzed. The obtained values are reliable and valuable for communities studying nonlocal thermal equilibrium conditions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Biochemistry & Molecular Biology
Maria Rutigliano, Fernando Pirani
Summary: The adsorption of nitrogen molecules on a (100) tungsten surface has been studied using a new potential energy surface. Molecular dynamics simulations with a semiclassical collisional method were performed, which included the interaction with surface phonons. The results showed good agreement with experimental data and improved upon previous calculations using Density Functional Theory and long-range van der Waals corrections. Additionally, the dependence of trapping probability on surface temperature for a given collision energy was investigated.
Article
Chemistry, Physical
A. Kurnosov, M. Cacciatore, F. Pirani
Summary: In this study, vibration-to-vibration (VV') exchanges between excited CO and unexcited O2 were investigated using the semiclassical coupled state method. The VV' rate constants were calculated based on a recently proposed accurate surface for the N2-O2 system. The results showed good agreement with experimental determinations.
CHEMICAL PHYSICS LETTERS
(2023)