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Journal articles on the topic 'Ionic-Molecular systems'

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Author: Grafiati

Published: 22 June 2024

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1

Gizatullin, Bulat, Carlos Mattea, and Siegfried Stapf. "Molecular Dynamics in Ionic Liquid/Radical Systems." Journal of Physical Chemistry B 125, no. 18 (April 30, 2021): 4850–62. http://dx.doi.org/10.1021/acs.jpcb.1c02118.

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2

Bacchus-Montabonel, Marie-Christine. "Charge Transfer in Ionic and Molecular Systems." International Journal of Molecular Sciences 3, no. 3 (March 28, 2002): 114. http://dx.doi.org/10.3390/i3030114.

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3

Angell, C. A., L. E. Busse, E. I. Cooper, R. K. Kadi Yala, A. Dworkin, M. Ghelfenstein, H. Szwarc, and A. Vassal. "Glasses and glassy crystals from molecular and molecular ionic systems." Journal de Chimie Physique 82 (1985): 267–74. http://dx.doi.org/10.1051/jcp/1985820267.

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4

Seitkalieva, Marina M., Vadim V. Kachala, Ksenia S. Egorova, and Valentine P. Ananikov. "Molecular Extraction of Peptides in Ionic Liquid Systems." ACS Sustainable Chemistry & Engineering 3, no. 2 (December 26, 2014): 357–64. http://dx.doi.org/10.1021/sc500770v.

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5

Soutullo, Morgan D., Richard A. O’Brien, Kyle E. Gaines, and James H. Davis. "Constitutional dynamic systems of ionic and molecular liquids." Chemical Communications, no. 18 (2009): 2529. http://dx.doi.org/10.1039/b901899a.

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6

Chacón, Gustavo, Jérôme Durand, Isabelle Favier, Emmanuelle Teuma, and Montserrat Gomez. "Ionic liquids in catalysis: molecular and nanometric metal systems." French-Ukrainian Journal of Chemistry 4, no. 1 (2016): 23–36. http://dx.doi.org/10.17721/fujcv4i1p23-36.

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The catalyst immobilization in a liquid phase represents an attractive means to preserve high activities and selectivities, also permitting an easy recycling. To attain this goal, organic products should be extracted in a simple way from the catalytic phase leading to metal-free target compounds; for this reason, ionic liquids exhibiting high affinity for metallic species and low affinity for low polar compounds, turn into a promising medium, in particular for the synthesis of fine chemicals. In the present Accounts, we illustrate this approach through our research involving both molecular organometallic compounds and metallic nanoparticles dispersed in an ionic liquid phase.

7

Salanne, Mathieu, Dario Marrocchelli, Céline Merlet, Norikazu Ohtori, and Paul A. Madden. "Thermal conductivity of ionic systems from equilibrium molecular dynamics." Journal of Physics: Condensed Matter 23, no. 10 (February 18, 2011): 102101. http://dx.doi.org/10.1088/0953-8984/23/10/102101.

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8

Wojnarowska, Zaneta, Krzysztof J. Paluch, Evgeni Shoifet, Christoph Schick, Lidia Tajber, Justyna Knapik, Patryk Wlodarczyk, et al. "Molecular Origin of Enhanced Proton Conductivity in Anhydrous Ionic Systems." Journal of the American Chemical Society 137, no. 3 (January 20, 2015): 1157–64. http://dx.doi.org/10.1021/ja5103458.

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9

Nakano, Masayoshi, Kotaro Fukuda, Soichi Ito, Hiroshi Matsui, Takanori Nagami, Shota Takamuku, Yasutaka Kitagawa, and Benoît Champagne. "Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems." Journal of Physical Chemistry A 121, no. 4 (January 20, 2017): 861–73. http://dx.doi.org/10.1021/acs.jpca.6b11647.

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10

Kolafa, Jiří. "Pressure in Molecular Simulations with Scaled Charges. 1. Ionic Systems." Journal of Physical Chemistry B 124, no. 34 (July 31, 2020): 7379–90. http://dx.doi.org/10.1021/acs.jpcb.0c02641.

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11

Bresme, Fernando, Bjørn Hafskjold, and Inge Wold. "Nonequilibrium Molecular Dynamics Study of Heat Conduction in Ionic Systems§." Journal of Physical Chemistry 100, no. 5 (January 1996): 1879–88. http://dx.doi.org/10.1021/jp9512321.

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12

Nakazato, Daniel T. I., Eduardo L. De Sá, and Roberto L. A. Haiduke. "An atomic charge study of highly ionic diatomic molecular systems." International Journal of Quantum Chemistry 110, no. 9 (October 13, 2009): 1729–37. http://dx.doi.org/10.1002/qua.22296.

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13

Zhu, Zhenghao, Ivan Popov, Alexei P. Sokolov, and Stephen J. Paddison. "Mechanistic Insights into Ion Transport in Polymerized Ionic Liquids." ECS Meeting Abstracts MA2023-01, no. 45 (August 28, 2023): 2456. http://dx.doi.org/10.1149/ma2023-01452456mtgabs.

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Polymerized ionic liquids (polyILs) continue to be of great interest as electrolytes in energy conversion and storage devices. However, challenges in enhancing the ionic conductivity to ~10-3 S/cm still hinder the application of these materials. Therefore, it is urgent to improve the conductivity in these electrolytes, which strongly relies on advances in molecular-level understanding of ion transport mechanisms governing charge transport. To this end, ionic correlations and the mechanisms of ion transport in the polyILs and their corresponding ILs have been systematically studied by altering the molecular chemistry of the cation and the anion using classical molecular dynamics simulations. We first hypothesized that immobilization of one of the ions in the polymer may lead to a significant increase in negative correlations in the dynamics of the mobile ions. To verify this hypothesis, we used a polymethylmethacrylate (PMMA) based backbone with attached imidazolium cations and mobile anions, including TFSI−, PF6 −, BF4 −, and Br−. The increase in temperature enhances both intrachain and interchain ion hopping while reducing the rattling of mobile ions. The analysis of ionic correlations in both ILs and polyILs systems at various temperatures revealed that the inverse Heaven ratio was not temperature dependent in either of the systems. We further investigated the effect of side-chain flexibility of polyILs on ionic correlations by changing the side-chain length. The higher flexibility enhances local mobility of the imidazolium cations, leading to an increasing number of associating cations from more polymer chains to the anions. Another key factor in tuning ionic correlations in concentrated ionic systems is electrostatic interactions, whose role was investigated by changing the dielectric constant of the simulated systems. We believe these molecular-level insights will advance the rational design of novel polyILs for electrochemical applications.

14

Russo, Stefano, and Enrico Bodo. "Solvation of Model Biomolecules in Choline-Aminoate Ionic Liquids: A Computational Simulation Using Polarizable Force Fields." Molecules 29, no. 7 (March 28, 2024): 1524. http://dx.doi.org/10.3390/molecules29071524.

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One can foresee a very near future where ionic liquids will be used in applications such as biomolecular chemistry or medicine. The molecular details of their interaction with biological matter, however, are difficult to investigate due to the vast number of combinations of both the biological systems and the variety of possible liquids. Here, we provide a computational study aimed at understanding the interaction of a special class of biocompatible ionic liquids (choline-aminoate) with two model biological systems: an oligopeptide and an oligonucleotide. We employed molecular dynamics with a polarizable force field. Our results are in line with previous experimental and computational evidence on analogous systems and show how these biocompatible ionic liquids, in their pure form, act as gentle solvents for protein structures while simultaneously destabilizing DNA structure.

15

Comminges, Clément, Rachid Barhdadi, Michel Laurent, and Michel Troupel. "Determination of Viscosity, Ionic Conductivity, and Diffusion Coefficients in Some Binary Systems: Ionic Liquids + Molecular Solvents." Journal of Chemical & Engineering Data 51, no. 2 (March 2006): 680–85. http://dx.doi.org/10.1021/je0504515.

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16

Ikeda, Masahiro, and Masaru Aniya. "Ionic Diffusion and Dissociation in Room-Temperature Ionic Liquids." Key Engineering Materials 861 (September 2020): 264–69. http://dx.doi.org/10.4028/www.scientific.net/kem.861.264.

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The clarification of the degree of ionic dissociation occurring in liquid-electrolyte systems such as those used in current lithium-ion batteries is important from both, fundamental and application points of views. In the present study, based on the bond strength–coordination number fluctuation (BSCNF) model proposed by the authors, we consider the relation between the ionic diffusion and dissociation in room-temperature ionic liquids. Specifically, we show firstly, that the molar conductivity Λ is well correlated with the degree of molecular cooperativity NB defined by the BSCNF model. This correlation enables to connect the cooperativity with the degree of ionic dissociation in ionic liquids. Through the comparison between the ionic diffusion coefficients and the molar conductivity, we discuss on a possible relation between these quantities.

17

Wang, Yong-Lei, You-Liang Zhu, Zhong-Yuan Lu, and Aatto Laaksonen. "Electrostatic interactions in soft particle systems: mesoscale simulations of ionic liquids." Soft Matter 14, no. 21 (2018): 4252–67. http://dx.doi.org/10.1039/c8sm00387d.

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18

Kumta, Prashant N., Pierre A. Deymier, and Subhash H. Risbud. "Glass formation in simple ionic systems via constant pressure molecular dynamics." Journal of Chemical Physics 90, no. 12 (June 15, 1989): 7384–94. http://dx.doi.org/10.1063/1.456218.

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19

Rycerz, Z. A., and P. W. M. Jacobs. "Ewald Summation in the Molecular Dynamics Simulation of Large Ionic Systems." Molecular Simulation 8, no. 3-5 (January 1992): 197–213. http://dx.doi.org/10.1080/08927029208022476.

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20

Yalcin, Dilek, Andrew J. Christofferson, Calum J. Drummond, and Tamar L. Greaves. "Solvation properties of protic ionic liquid–molecular solvent mixtures." Physical Chemistry Chemical Physics 22, no. 19 (2020): 10995–1011. http://dx.doi.org/10.1039/d0cp00201a.

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In this study, we have investigated the solvation properties of binary mixtures of PILs with molecular solvents. The selected binary solvent systems are the PILs ethylammonium nitrate (EAN) and propylammonium nitrate (PAN) combined with either water, methanol, acetonitrile or DMSO.

21

Zeman, Johannes, Svyatoslav Kondrat, and Christian Holm. "Bulk ionic screening lengths from extremely large-scale molecular dynamics simulations." Chemical Communications 56, no. 100 (2020): 15635–38. http://dx.doi.org/10.1039/d0cc05023g.

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22

Gehrke, Sascha, Michael von Domaros, Ryan Clark, Oldamur Hollóczki, Martin Brehm, Tom Welton, Alenka Luzar, and Barbara Kirchner. "Structure and lifetimes in ionic liquids and their mixtures." Faraday Discussions 206 (2018): 219–45. http://dx.doi.org/10.1039/c7fd00166e.

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23

Cláudio, Ana Filipa M., Jorge F. B. Pereira, Parker D. McCrary, Mara G. Freire, João A. P. Coutinho, and Robin D. Rogers. "A critical assessment of the mechanisms governing the formation of aqueous biphasic systems composed of protic ionic liquids and polyethylene glycol." Physical Chemistry Chemical Physics 18, no. 43 (2016): 30009–19. http://dx.doi.org/10.1039/c6cp06289j.

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24

Engstrom, Jordan R., Aramballi J. Savyasachi, Marzieh Parhizkar, Alessandra Sutti, Chris S. Hawes, Jonathan M. White, Thorfinnur Gunnlaugsson, and Frederick M. Pfeffer. "Norbornene chaotropic salts as low molecular mass ionic organogelators (LMIOGs)." Chemical Science 9, no. 23 (2018): 5233–41. http://dx.doi.org/10.1039/c8sc01798k.

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25

Morrison, G. M. P., D. M. Revitt, and J. B. Ellis. "Metal Speciation in Separate Stormwater Systems." Water Science and Technology 22, no. 10-11 (October 1, 1990): 53–60. http://dx.doi.org/10.2166/wst.1990.0288.

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Biogeochemical processes, affecting metal speciation in a gullypot system and at stormwater outfalls, are investigated. Ionic Pb and Cu species released from road sediments by add rain are scavenged by dissolved organic material and suspended solids as a result of a rise in pH through the road/gullypot system. Cadmium and Zn tend to remain in the dissolved phase. Bacterial activity and add dissolution produce increases in dissolved metal in the gullypot liquor and it is these metals which contribute to the early storm profile. Metals in basal gullypot sediments are readily mobilised during high volume/intensity storms. The resulting stormwater contains dissolved ionic forms of Cd and Zn, while Pb is mostly adsorbed to suspended solid surfaces. Copper also binds to solids, although approximately 50% is transported by dissolved organic material (molecular weight ≈ 1000-5000). For the separation of directly toxic metal species, anodic stripping voltammetry at polymer coated electrodes is preferred. Lead and Cu are present as iron/humic colloids and organic complexes respectively, which are not directly toxic to algae. Cadmium is predominantly ionic and inorganically complexed and therefore directly toxic. It is recommended that the highly toxic lipid soluble metal species should be analysed in stormwater.

26

Burda, Jaroslav, and Rudolf Lukáš. "Thermal Dehydrochlorination of Poly(vinyl chloride) in Syndiotactic Systems." Collection of Czechoslovak Chemical Communications 57, no. 1 (1992): 93–106. http://dx.doi.org/10.1135/cccc19920093.

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The thermal dehydrochlorination of syndiotactic poly(vinyl chloride) sequences has been studied theoretically on low-molecular weight models ranging from vinyl chloride dimer to pentamer using the semiempirical quantum chemical MNDO method. Parameters obtained with saturated systems and their change caused by the proceeding elimination of hydrogen chloride accompanied by the formation of the corresponding unsaturated structures are discussed with respect to the repeated chloroallyl or α-chloropolyene activation of the dehydrochlorination process. The study of the assumed radical and ionic intermediates is used in discussing the reaction mechanism of dehydrochlorination, and the radical or ionic mechanism is supposed to be operative depending on the reaction conditions.

27

Kapoor, Utkarsh, and Jindal K. Shah. "Effect of molecular solvents of varying polarity on the self-assembly of 1-n-dodecyl-3-methylimidazolium octylsulfate ionic liquid." Journal of Theoretical and Computational Chemistry 17, no. 03 (May 2018): 1840004. http://dx.doi.org/10.1142/s0219633618400047.

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Large-scale molecular dynamics simulations consisting of more than 88,000–106,000 atoms for approximately 250 ns (including equilibration and production) were conducted to assess the effect of polar, nonpolar and amphiphilic molecular solvents on the nanoscale structuring of 1-[Formula: see text]-dodecyl-3-methylimidazolium [C[Formula: see text]mim] octylsulfate [C8SO4] ionic liquid (IL). Water [H2O], [Formula: see text]-octane [C8H[Formula: see text]] and 1-octanol [C8H[Formula: see text]OH] are employed as examples of polar, nonpolar, and amphiphilic molecules, respectively. The results indicate that each of these molecular solvents modify the nanosegregation behavior of the ionic liquid in a unique way. Water induces a high order of structuring of the ionic liquid as indicated by extremely high nematic order parameter for the system. In addition, the morphology of the neat ionic liquid is transformed from layer-like to that of bilayer-like in which the polar and nonpolar domains alternate. The presence of water also causes the stretching of the nonpolar domain, thus, increasing its size. At the concentration examined in this work, [Formula: see text]-octane is found to be only partially miscible with the ionic liquid. The polar network is maintained; however, the continuous cationic nonpolar domain is split into multiple domains. [Formula: see text]-octane is accommodated in the ionic liquid nonpolar domain. Similarly, the amphiphilicity of 1-octanol leads to an increase in the number of cationic as well as anionic domains. The overall nonpolar domain length, however, remains nearly identical to that found for the pure ionic liquid. Additional characterization of structural features of the three systems is discussed in terms of one-dimensional number densities, nematic order parameters for the overall systems and their components and structure factors.

28

Moghimikheirabadi, Ahmad, Clément Mugemana, Martin Kröger, and Argyrios V. Karatrantos. "Polymer Conformations, Entanglements and Dynamics in Ionic Nanocomposites: A Molecular Dynamics Study." Polymers 12, no. 11 (November 4, 2020): 2591. http://dx.doi.org/10.3390/polym12112591.

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We investigate nanoparticle (NP) dispersion, polymer conformations, entanglements and dynamics in ionic nanocomposites. To this end, we study nanocomposite systems with various spherical NP loadings, three different molecular weights, two different Bjerrum lengths, and two types of charge-sequenced polymers by means of molecular dynamics simulations. NP dispersion can be achieved in either oligomeric or entangled polymeric matrices due to the presence of electrostatic interactions. We show that the overall conformations of ionic oligomer chains, as characterized by their radii of gyration, are affected by the presence and the amount of charged NPs, while the dimensions of charged entangled polymers remain unperturbed. Both the dynamical behavior of polymers and NPs, and the lifetime and amount of temporary crosslinks, are found to depend on the ratio between the Bjerrum length and characteristic distance between charged monomers. Polymer–polymer entanglements start to decrease beyond a certain NP loading. The dynamics of ionic NPs and polymers is very different compared with their non-ionic counterparts. Specifically, ionic NP dynamics is getting enhanced in entangled matrices and also accelerates with the increase of NP loading.

29

Glasser, Leslie. "The effective volumes of waters of crystallization: non-ionic pharmaceutical systems." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 5 (August 31, 2019): 784–87. http://dx.doi.org/10.1107/s2052520619010436.

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The physical properties of organic solids are altered when hydrated (and, more generally, when solvated) and this is of particular significance for pharmaceuticals in application; for instance, the solubility of a hydrate is less than that of its parent. The effective volumes of waters of crystallization for non-ionic pharmaceuticals (where the `effective' volume is the difference per water molecule between the hydrate volume and the volume of the anhydrous parent) are here examined. This investigation contrasts with our earlier study of effective volumes of waters of crystallization for ionic materials where the coulombic forces are paramount. Volumetric properties are significant since they correlate strongly with many thermodynamic properties. Twenty-nine hydrate/parent systems have been identified, and their volumetric properties are reported and analysed (apart from aspartame and ephedrine for which the structural data are inconsistent). Among these systems, the data for paracetamol are extensive and it is possible to differentiate among the volumetric properties of its three polymorphs and to quantify the effect of temperature on their volumes. The effective volumes in both ionic and non-ionic systems are similar, with a median effective volume of 22.8 Å3 for the non-ionic systems compared with 24.2 Å3 for the ionic systems, and both are smaller than the molecular volume of 30 Å3 of ambient liquid water – which appears to be an upper limit to the effective volumes of waters of crystallization under ambient conditions. These results will be supportive in checking and confirmation of hydrated crystal structures and in assessing their thermodynamic properties.

30

WANG, Jia, and Cheng-Lin LIU. "Ionic Conductivities of Molten Alkali Metal Chloride Binary Systems by Equilibrium Molecular Dynamics Simulation: Composition and Temperature Dependence." Materials Science 27, no. 3 (August 23, 2021): 255–63. http://dx.doi.org/10.5755/j02.ms.23486.

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Conductivity of molten alkali metal chlorides is the foundation of molten-salt electrolysis process. In the study, equilibrium molecular dynamics was performed to investigate the ionic conductivities of the molten alkali metal chloride binary systems. The calculated values were in good agreement with the experimental results. Simple databases for conductivity have been built based on the verified algorithm. Mathematic expressions of conductivity vs. temperature & composition have also been obtained according to calculated data. Ionic conductivities of these melts exhibited positive dependences on temperature. Adding a smaller alkali metal cation into molten alkali chlorides could improve the conductive performance. With the gradual addition of LiCl, ionic conductivities of molten LiCl-NaCl, LiCl-KCl, LiCl-RbCl, and LiCl-CsCl all increased monotonously. The conductivities of molten NaCl-KCl, NaCl-RbCl, and NaCl-CsCl also increased with the continuous addition of NaCl. The improvement effects of LiCl on ionic conductivities of molten KCl, RbCl, and CsCl are more significant than those of NaCl.

31

Cipta, Oktavianus Hendra, Anita Alni, and Rukman Hertadi. "Molecular Dynamics Study of Candida rugosa Lipase in Water, Methanol, and Pyridinium Based Ionic Liquids." Key Engineering Materials 874 (January 2021): 88–95. http://dx.doi.org/10.4028/www.scientific.net/kem.874.88.

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The structure of Candida rugosa lipase can be affected by solvents used in the enzymatic reactions. Using molecular dynamics simulation as a tool to study the Candida rugosa lipase structure, we studied the effect of various solvent systems, such as water, water-methanol, and water-methanol-ionic liquid. These solvent systems have been chosen because lipase is able to function in both aqueous and non-aqueous medium. In this study, pyridinium (Py)-based ionic liquids were selected as co-solvent. The MD simulation was run for 50 nanoseconds for each solvent system at 328 K. In the case of water-methanol-ionic liquids solvent systems, the total number of the ionic liquids added were varied: 222, 444, and 888 molecules. Water was used as the reference solvent system. The structure of Candida rugosa lipase in water-methanol system significantly changed from the initial structure as indicated by the RMSD value, which was about 6.4 Å after 50 ns simulation. This value was relatively higher compared to the other water-methanol solvent system containing ionic liquid as co-solvent, which were 2.43 Å for 4Py-Br, 2.1 Å for 8Py-Br, 3.37 Å for 4Py-BF4 and 3.49 Å for 8Py-BF4 respectively. Further analysis by calculating the root mean square fluctuation (RMSF) of each lipase residue found that the presence of ionic liquids could reduce changes in the enzyme structure. This happened because the anion component of the ionic liquid interacts relatively more strongly with residues on the surface of the protein as compared to methanol, thereby lowering the possibility of methanol to come into contact with the protein.

32

Vreeker, R., M. Glasbeek, E. T. Sleva, and A. H. Zewail. "Phase locking of molecular two-level quantum systems: Application to ionic solids." Chemical Physics Letters 129, no. 2 (August 1986): 117–19. http://dx.doi.org/10.1016/0009-2614(86)80180-4.

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33

Cordonnier, Jean L., Robert Romanetti, and Jean-Baptiste Lesourd. "On the hypotheses underlying molecular dynamics simulation models in ionic liquid systems." Mathematical Modelling 7, no. 1 (1986): 83–90. http://dx.doi.org/10.1016/0270-0255(86)90122-3.

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34

Yim, Yong Hyeon, and Myung Soo Kim. "Photodissociation of iodobenzene molecular ion: investigation of entropy bottleneck of ionic systems." Journal of Physical Chemistry 97, no. 47 (November 1993): 12122–26. http://dx.doi.org/10.1021/j100149a004.

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35

Andrzejewska, Ewa, and Agata Dembna. "Photopolymerization kinetics and molecular interactions in methacrylate-imidazolium based ionic liquid systems." Polimery 59, no. 06 (June 2014): 459–65. http://dx.doi.org/10.14314/polimery.2014.459.

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36

PANG, XIAO-FENG, HUAI-WU ZHANG, and JUN ZN. "PROTON CONDUCTIVITY AND THERMODYNAMIC FEATURES IN THE HYDROGEN-BONDED MOLECULAR SYSTEMS." International Journal of Modern Physics B 19, no. 25 (October 10, 2005): 3835–59. http://dx.doi.org/10.1142/s0217979205032267.

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The proton conductivity and thermodynamic features, arising from motions of the ionic and bonded defects, in hydrogen-bonded molecular systems have been investigated by the quantum-mechanical method and the transfer integral way in our model, in which the collective effect and the mutual correlation between the protonic and heavy ionic sublattices are specially considered. We first derived the equations of motion and its soliton solutions from the model Hamiltonian. The results obtained show that this model can simultaneously support motions of the ionic and bonded defects which are due to competition of the double-well potential and non-linearly coupled interaction between the protons and heavy ions. Thus we find out the mobility of the kink-antikink pair and electrical-conductivity of the proton transfer in the hydrogen-bonded systems exposed in an externally applied electrical-field through the dynamic equation of the kink-antikink pair and its solution in this model. For ice, the mobility and electrical conductivity of the proton transfer obtained are about (6.5 - 6.9)×10-6 m 2/ V · s and (7.6 - 8.1)×10-3(Ω · m )-1, respectively, which are in the domain of semiconductors and are basically consistent with experimental values for the crystal. Finally we calculate the free energy and specific heat of the systems with finite temperature by the model Hamiltonian and transfer integral way. The specific heat is also consistent with experimental data. This is a very interesting result.

37

Holovko, M. F., and V. I. Kapko. "Associative mean spherical approximation for ion-molecular systems: Ion-dipole model with ionic, molecular and ion-molecular associations." Journal of Molecular Liquids 87, no. 2-3 (September 2000): 109–28. http://dx.doi.org/10.1016/s0167-7322(00)00116-1.

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38

Keaveney, Sinead T., Ronald S. Haines, and Jason B. Harper. "Ionic liquid solvents: the importance of microscopic interactions in predicting organic reaction outcomes." Pure and Applied Chemistry 89, no. 6 (June 27, 2017): 745–57. http://dx.doi.org/10.1515/pac-2016-1008.

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AbstractIonic liquids are attractive alternatives to molecular solvents as they have many favourable physical properties and can produce different organic reaction outcomes compared to molecular solvents. Thus far, interactions between the ionic liquid components and specific sites (such as charged centres, lone pairs and π systems) on the reagents and transition state have been identified as affecting reaction outcome; a comprehensive understanding of these interactions is necessary to allow prediction of ionic liquid solvent effects. This manuscript summarises our recent progress in the development of a framework for predicting the effect of an ionic liquid solvent on the outcome of organic processes. There will be a particular focus on the importance of the different interactions between the ionic liquid components and the species along the reaction coordinate that are responsible for the changes in reaction outcome observed in the cases described.

39

Thum, Andreas, Andreas Heuer, Karina Shimizu, and José Nuno Canongia Lopes. "Solvate ionic liquids based on lithium bis(trifluoromethanesulfonyl)imide–glyme systems: coordination in MD simulations with scaled charges." Physical Chemistry Chemical Physics 22, no. 2 (2020): 525–35. http://dx.doi.org/10.1039/c9cp04947a.

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40

Vázquez-Montelongo, Erik Antonio, José Enrique Vázquez-Cervantes, and G. Andrés Cisneros. "Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids." International Journal of Molecular Sciences 21, no. 3 (January 21, 2020): 697. http://dx.doi.org/10.3390/ijms21030697.

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Computational simulations of ionic liquid solutions have become a useful tool to investigate various physical, chemical and catalytic properties of systems involving these solvents. Classical molecular dynamics and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations of IL systems have provided significant insights at the atomic level. Here, we present a review of the development and application of the multipolar and polarizable force field AMOEBA for ionic liquid systems, termed AMOEBA–IL. The parametrization approach for AMOEBA–IL relies on the reproduction of total quantum mechanical (QM) intermolecular interaction energies and QM energy decomposition analysis. This approach has been used to develop parameters for imidazolium– and pyrrolidinium–based ILs coupled with various inorganic anions. AMOEBA–IL has been used to investigate and predict the properties of a variety of systems including neat ILs and IL mixtures, water exchange reactions on lanthanide ions in IL mixtures, IL–based liquid–liquid extraction, and effects of ILs on an aniline protection reaction.

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Zhang, Xiaoqian, Wenli Guo, Yibo Wu, Yuwei Shang, Shuxin Li, and Weihao Xiong. "Synthesis of random copolymer of isobutylene with p-methylstyrene by cationic polymerization in ionic liquids." e-Polymers 18, no. 5 (September 25, 2018): 423–31. http://dx.doi.org/10.1515/epoly-2018-0017.

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AbstractPoly(isobutylene-co-p-methylstyrene) (IB/p-MeSt) random copolymer is a new generation of polyisobutylene-based elastomer. The cationic copolymerization of IB with p-MeSt was thoroughly examined by using various initiating systems in [Hmim][NTf2] at −30°C. The effects of initiating systems and monomer feed ratio on the monomer conversion, molecular weight and copolymer composition are discussed. The polymers were characterized by 1H-nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR) spectroscopy and matrix-assisted laser desorption/ionization-time-of-flight-mass spectroscopy (MALDI-TOF-MS) to determine their chemical composition and molecular structure. The results show that high polarity, high viscosity and ionic environment of ionic liquids (ILs) influenced the copolymerization. The corresponding mechanism of cationic copolymerization in ILs is also proposed.

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Kumar, Avneesh, and Dong Wook Chang. "Proton Conducting Membranes with Molecular Self Assemblies and Ionic Channels for Efficient Proton Conduction." Membranes 12, no. 12 (November 22, 2022): 1174. http://dx.doi.org/10.3390/membranes12121174.

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Supramolecular assemblies are vital for biological systems. This phenomenon in artificial materials is directly related to their numerous properties and their performance. Here, a simple approach to supramolecular assemblies is employed to fabricate highly efficient proton conducting molecular wires for fuel cell applications. Small molecule-based molecular assembly leading to a discotic columnar architecture is achieved, simultaneously with proton conduction that can take place efficiently in the absence of water, which otherwise is very difficult to obtain in interconnected ionic channels. High boiling point proton facilitators are incorporated into these columns possessing central ionic channels, thereby increasing the conduction multifold. Larger and asymmetrical proton facilitators disintegrated the self-assembly, resulting in low proton conduction efficiency. The highest conductivity was found to be approaching 10−2 S/cm for the molecular wires in an anhydrous state, which is ascribed to the continuous network of hydrogen bonds in which protons can hop between with a lower energy barrier. The molecular wires with ionic channels presented here have potential as an alternative to proton conductors operating under anhydrous conditions at both low and high temperatures.

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Liu, Xiaomin, Guohui Zhou, Suojiang Zhang, and Guangren Yu. "Molecular simulations of phosphonium-based ionic liquid." Molecular Simulation 36, no. 1 (January 2010): 79–86. http://dx.doi.org/10.1080/08927020903124569.

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DEACON, Matthew P., Simon McGURK, Clive J. ROBERTS, Phillip M. WILLIAMS, Saul J. B. TENDLER, Martyn C. DAVIES, S. S. (Bob) DAVIS, and Stephen E. HARDING. "Atomic force microscopy of gastric mucin and chitosan mucoadhesive systems." Biochemical Journal 348, no. 3 (June 7, 2000): 557–63. http://dx.doi.org/10.1042/bj3480557.

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Atomic force microscopy has been utilized to probe, at a molecular level, the interaction between purified pig gastric mucin (PGM) and a mucoadhesive cationic polymer, chitosan (sea cure 210+), with a low degree (approx. 11%) of acetylation. Images were produced detailing the structures of both PGM and chitosan in 0.1 M acetate buffer (pH 4.5), followed by the complex of the two structures in the same buffer. PGM in 0.1 M acetate buffer revealed long linear filamentous structures, consistent with earlier electron microscopy and scanning tunnelling micoscopy studies. The chitosan molecules also adopted a linear conformation in the same buffer, although with a smaller average length and diameter. They appeared to adopt a stiff-coil conformation consistent with earlier hydrodynamic measurements. The complexes formed after mixing PGM and chitosan together revealed large aggregates. In 0.1 M ionic strength buffer they were of the order of 0.7 μm in diameter, consistent with previous electron microscopy studies. The effect of ionic strength of the buffer on the structure of the complex was also studied and, together with molecular hydrodynamic data, demonstrates that the interaction is principally electrostatic in nature.

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Giacobello, Fausta, Viviana Mollica-Nardo, Claudia Foti, Rosina Celeste Ponterio, Franz Saija, Sebastiano Trusso, Jiri Sponer, Giuseppe Cassone, and Ottavia Giuffrè. "Hydrolysis of Al3+ in Aqueous Solutions: Experiments and Ab Initio Simulations." Liquids 2, no. 1 (March 3, 2022): 26–38. http://dx.doi.org/10.3390/liquids2010003.

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An experimental and computational study on the hydrolysis of Al3+ in aqueous solutions is here reported. Speciation model and formation constants were determined by potentiometric titrations at T = 298.15 K, 0.1 ≤ I/mol L−1 ≤ 1 in aqueous NaCl, NaNO3, NaCl/NaNO3 solutions. The dependence of formation constants on ionic strength is reported in all the ionic media over the range of 0.1–1.0 mol L−1. Under the studied experimental conditions, the formation of Al3(OH)45+ and Al13(OH)327+ species is observed in all the investigated ionic media and ionic strengths. The formation constants of the species formed by Al3+ with Cl− were determined together with the dependence on the ionic strength. Moreover, with the aim of unveiling the molecular structure of the formed Al complexes, quantum-mechanical calculations and state-of-the-art ab initio molecular dynamics simulations under explicit solvation were executed. These computations show, for the first time, the highly cooperative role played by the surrounding water molecules in neutralising mononuclear systems–such as AlCl2+ and AlClOH+–and the hydrolytic polynuclear system, Al3(OH)45+.

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Chen, Hong, Zonghua Wang, Xianzhen Xu, Shida Gong, and Yu Zhou. "The molecular behavior of pyridinium/imidazolium based ionic liquids and toluene binary systems." Physical Chemistry Chemical Physics 23, no. 23 (2021): 13300–13309. http://dx.doi.org/10.1039/d1cp00874a.

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Pertegás, Antonio, Michael Yin Wong, Michele Sessolo, Eli Zysman-Colman, and Henk J. Bolink. "Efficient Light-Emitting Electrochemical Cells Using Small Molecular Weight, Ionic, Host-Guest Systems." ECS Journal of Solid State Science and Technology 5, no. 1 (October 16, 2015): R3160—R3163. http://dx.doi.org/10.1149/2.0201601jss.

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Yim, Yong Hyeon, and Myung Soo Kim. "Photodissociation of Chlorobenzene Molecular Ion: Investigation of Entropy Bottleneck in Ionic Systems. 2." Journal of Physical Chemistry 98, no. 20 (May 1994): 5201–6. http://dx.doi.org/10.1021/j100071a006.

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Chemmangattuvalappil, Nishanth G., Denny K. S. Ng, Lik Yin Ng, Jecksin Ooi, Jia Wen Chong, and Mario R. Eden. "A Review of Process Systems Engineering (PSE) Tools for the Design of Ionic Liquids and Integrated Biorefineries." Processes 8, no. 12 (December 18, 2020): 1678. http://dx.doi.org/10.3390/pr8121678.

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In this review paper, a brief overview of the increasing applicability of Process Systems Engineering (PSE) tools in two research areas, which are the design of ionic liquids and the design of integrated biorefineries, is presented. The development and advances of novel computational tools and optimization approaches in recent years have enabled these applications with practical results. A general introduction to ionic liquids and their various applications is presented followed by the major challenges in the design of optimal ionic liquids. Significant improvements in computational efficiency have made it possible to provide more reliable data for optimal system design, minimize the production cost of ionic liquids, and reduce the environmental impact caused by such solvents. Hence, the development of novel computational tools and optimization tools that contribute to the design of ionic liquids have been reviewed in detail. A detailed review of the recent developments in PSE applications in the field of integrated biorefineries is then presented. Various value-added products could be processed by the integrated biorefinery aided with applications of PSE tools with the aim of enhancing the sustainability performance in terms of economic, environmental, and social impacts. The application of molecular design tools in the design of integrated biorefineries is also highlighted. Major developments in the application of ionic liquids in integrated biorefineries have been emphasized. This paper is concluded by highlighting the major opportunities for further research in these two research areas and the areas for possible integration of these research fields.

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Deamer, D. W. "The first living systems: a bioenergetic perspective." Microbiology and Molecular Biology Reviews 61, no. 2 (June 1997): 239–61. http://dx.doi.org/10.1128/mmbr.61.2.239-261.1997.

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The first systems of molecules having the properties of the living state presumably self-assembled from a mixture of organic compounds available on the prebiotic Earth. To carry out the polymer synthesis characteristic of all forms of life, such systems would require one or more sources of energy to activate monomers to be incorporated into polymers. Possible sources of energy for this process include heat, light energy, chemical energy, and ionic potentials across membranes. These energy sources are explored here, with a particular focus on mechanisms by which self-assembled molecular aggregates could capture the energy and use it to form chemical bonds in polymers. Based on available evidence, a reasonable conjecture is that membranous vesicles were present on the prebiotic Earth and that systems of replicating and catalytic macromolecules could become encapsulated in the vesicles. In the laboratory, this can be modeled by encapsulated polymerases prepared as liposomes. By an appropriate choice of lipids, the permeability properties of the liposomes can be adjusted so that ionic substrates permeate at a sufficient rate to provide a source of monomers for the enzymes, with the result that nucleic acids accumulate in the vesicles. Despite this progress, there is still no clear mechanism by which the free energy of light, ion gradients, or redox potential can be coupled to polymer bond formation in a protocellular structure.