Article
Chemistry, Physical
Yudi Wei, Yihui Dong, Xiaoyan Ji, Faiz Ullah Shah, Aatto Laaksonen, Rong An, Kristina Riehemann
Summary: This study investigates the molecular interaction forces between ionic liquids (ILs) and charged SiO2 microspheres using colloid probe atomic force microscopy (CP-AFM). The results show that the molecular interaction force is influenced by the surface charge and the length of alkyl chains in ILs. These findings provide valuable insights for the development of models and design of ILs-based supercapacitors and battery systems.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Addison Jung, David Reha, Babak Minofar, Petr Stanovsky, Mariia Pasichnyk, Michal Pribyl, Jason E. Bara, Karel Friess, Vlastimil Fila, Pavel Izak
Summary: The embedding of ionic liquids (ILs) into the polymer membrane matrix affects the morphology and properties of the material. Polymer-IL systems generally exhibit improved separation properties due to the unique nature of ILs. In this study, the CO2/CH4 separation properties of poly (vinylidene fluoride-co-hexafluoropropylene)) (poly (VDF-HFP)) with different amounts of 1-ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide ([EMIM] [TFSI]) were simulated using classical molecular dynamics (MD).
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Jose L. Trenzado, Ylenia Rodriguez, Alberto Gutierrez, Alberto Cincotti, Santiago Aparicio
Summary: The properties of [EMIM][BF4] + [EMIM][TFSI] double salt ionic liquid were studied, with a focus on the mixture composition and temperature. Experimental and molecular simulation methods were used to provide a comprehensive characterization of the fluids' structuring and intermolecular forces. The results offer insights into designing IL-type solvents for specific applications by not only considering ion identity but also the ion ratio.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Weixin Guan, Haiding Zhu, Yuanhang Zhang, Xuefeng Ren, Tingli Ma, Anmin Liu
Summary: This study combines theoretical calculations and molecular dynamics simulations to investigate the chemical properties of pyridine-based ionic liquids and their interfacial behavior with nickel and molybdenum surfaces. This approach allows for the selection of high-performance electrolytes or additives for electrodeposition and provides insights into the interaction between ionic liquids and metal surfaces.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
George M. Neville, Ana-Maria Dobre, Gavin J. Smith, Samantha Micciulla, Nick J. Brooks, Thomas Arnold, Tom Welton, Karen J. Edler
Summary: Mixtures of choline and geranic acid have been found to facilitate the transdermal delivery of larger pharmaceuticals, such as insulin. However, little is known about the mechanism of activity, hindering the efficient discovery of new materials. This study investigates the biophysical interactions between membrane-active deep eutectic solvents and ionic liquids with solid-supported model lipid bilayers using neutron reflectivity.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Jose M. Otero-Mato, Alejandro Rivera-Pousa, Hadrian Montes-Campos, Oscar Cabeza, A. Heuer, D. Diddens, Luis M. Varela
Summary: This study investigates the stability and structure changes of binary mixtures of several protic ionic liquids with polyethylene oxide using molecular dynamics simulations. It is found that ethylammonium acetate has a wider solubility range compared to other ionic liquids, and its interaction with the polymer is limited. The presence of the polymer has minimal interference on the single-particle dynamics and lithium transport in the liquid phase, contrary to previous results with other ionic liquids.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Haiyan Luo, Kun Jiang, Xiaotian Wang, Haoyu Yao, Xiangfeng Liang, Yingbo Li, Huizhou Liu
Summary: Amphiphilic block copolymers/ionic liquids mixtures have advanced applications, but the interaction mechanism governing their aggregation behavior is not fully understood. In this study, the role of noncovalent interactions in regulating the aggregation behaviors of these mixtures was investigated, providing new insights into the aggregation mechanism of these complex systems.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Tonima Tanzin, Ishmam Ibnul Arabi, Md. Mohinuddin, Md. Ismail Hossain
Summary: Ionic liquids with novel ammonium derivatives were synthesized and characterized by spectroscopic techniques. Theoretical simulations were performed to predict molecular properties and optimized structures. The binding affinities of the synthesized ILs with human serum albumin were studied. The phytotoxicity of the ILs on rice seeds was evaluated.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Fenhong Song, Fukang Wang, Jiaming Ma, Jiayu Xue, Jing Fan
Summary: This study utilizes molecular dynamic simulation to investigate the microstructure of mixed ionic liquids and water on charged surfaces. The results showcase the significant impact of charge density and water presence on the interfacial behavior, providing molecular-level understanding of the effect of surface water and charge density on the interfacial microstructure of ionic liquids on charged surfaces.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Kateryna Goloviznina, Luiz Fernando Lepre, Stephane Sabelle, Agilio A. H. Padua, Margarida Costa Gomes
Summary: Natural dyes with poor water solubility can be improved by accurately designed solvents such as ionic liquids and deep eutectic solvents. These solvents are capable of dissolving compounds of different nature and polarity. Adding water and surfactants to these solvents can enhance their suitability and cost-effectiveness for industrial use.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Zhun Liang, Chang Zhao, Wei Zhao, Yuan Zhang, Pattarachai Srimuk, Volker Presser, Guang Feng
Summary: This study used molecular dynamics simulations to investigate the impact of interlayer spacing on the capacitive performance of 1T-MoS2, revealing that MoS2 with an interlayer spacing of 1.115 nm showed the highest capacitance. Despite faster ion diffusion at this spacing, MoS2 with larger interlayer spacing exhibited faster charging rates.
ENERGY & ENVIRONMENTAL MATERIALS
(2021)
Review
Chemistry, Multidisciplinary
Mona Kharazi, Javad Saien, Simin Asadabadi
Summary: The demand for lowering interfacial tension in different processes has led researchers to focus on surface-active ionic liquids (SAILs) due to their amphiphilic nature, recyclability, and high performance. Different types of SAILs have varying effects, with operating parameters playing a crucial role, and their applications in stabilization, separation, and the petroleum industry are significant. Challenges and potential directions for future research on SAILs are emphasized.
TOPICS IN CURRENT CHEMISTRY
(2022)
Article
Chemistry, Physical
Faiz Warsi, Md Rabiul Islam, Mohammad Osama, Maroof Ali, Mohd Arham Khan
Summary: The interactions between cationic ionic liquids/surfactants and anionic dye were investigated. The critical micelle concentration, spectroscopic changes, and binding constants were studied to understand the interaction behavior.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Ying Chen, Youmeng He, Tong Zhou, Deqi Peng, Ying Ma, Xiaoxia Xia, Haishan Lu, Zhuowei Tan, Yan Qi
Summary: Dual amino-functionalized ionic liquids (AFILs) have attracted great interest in recent years for their applications in catalysis and carbon capture industries. This study measured the density data for [aP4443][Gly]-water mixtures with different water mass fractions at 296.15 K. Molecular dynamics (MD) simulation was performed to investigate the effect of water content on the density, viscosity, and interactions of ILs-water. The results showed that the density slightly increased and the viscosity significantly decreased with the increase of water content. Strong hydrogen bonding existed between anions and water, with a stronger interaction between [Gly] and water compared to [Ala]. Water molecules formed clusters at lower water content, and all interactions weakened with the increase of water content.
Article
Engineering, Environmental
Pan Xu, Zhijie Shang, Guoxuan Li, Zhengrun Chen, Wanxiang Zhang
Summary: In this work, the simultaneous decarburization, desulfurization, and dehydration of biogas using ionic liquids (ILs) was proposed. Screening of 400 ILs composed of 20 cations and 20 anions was done based on the COSMO-RS model. The study found that 1,3-dimethylimidazolium methylsulfate [C1MIM][MeSO4] showed promising potential as an absorbent for the process. The research provided theoretical insights for the development of new ILs for biogas purification.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Xiaoyu Wang, Yujia Wang, Ahmad Moini, Rajamani Gounder, Edward J. Maginn, William F. Schneider
Summary: This study investigates the influence of organic structure directing agents (OSDAs) on the structure of zeolites and finds a relationship between OSDA orientation, Al3+ siting, and lattice energy. Density functional theory calculations are used to parameterize a fixed-charge classical model, revealing that interaction energies are sensitive to the proximity of Al3+ ions.
CHEMISTRY OF MATERIALS
(2022)
Editorial Material
Chemistry, Physical
Edward J. Maginn
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Engineering, Chemical
Dinis O. Abranches, Edward J. Maginn, Yamil J. Colon
Summary: This work utilizes thermodynamics-informed Gaussian processes (GPs) and active learning (AL) to model activity coefficients and create phase diagrams. GPs accurately describe activity coefficients of various binary mixtures across wide composition and temperature ranges using synthetic data generated from an excess Gibbs energy model. GPs can also estimate their own uncertainty and identify composition/temperature regions where activity coefficient data provide the most information to the models. AL algorithms targeting phase equilibria were developed based on this information.
Article
Chemistry, Physical
Ning Wang, Ryan S. DeFever, Edward J. Maginn
Summary: Ionic liquids (ILs) have shown potential for applications involving differential gas solubility. However, accurately estimating full solubility isotherms in ILs is important but challenging. In this study, we developed a method using Hamiltonian replica exchange molecular dynamics combined with alchemical free energy calculations to predict full solubility isotherms. Our results matched experimental data well and we successfully predicted solubility trends in IL mixtures that have not been reported before. This method has the potential to be used for solubility prediction and computational screening of ILs for gas separation applications.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Ning Wang, Montana N. N. Carlozo, Eliseo Marin-Rimoldi, Bridgette J. J. Befort, Alexander W. W. Dowling, Edward J. J. Maginn
Summary: In this study, a machine learning-based workflow was used to optimize the force field parameters of HFCs, improving the prediction capability of their thermophysical properties. The recommended parameter sets showed excellent agreement with experimental data and outperformed previous force fields in the literature.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Jorge L. Galvez Vallejo, Garrett M. Tow, Edward J. Maginn, Buu Q. Pham, Dipayan Datta, Mark S. Gordon
Summary: An ab initio quantum chemical approach is proposed for modeling propellant degradation, employing state-of-the-art bonding analysis techniques and composite methods. A series of potential degradation reactions are devised and accurate thermochemical quantities are obtained using a modified G3 composite method. The calculated heats of formation have an average error of 2 kcal/mol when compared to experimental values.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Biographical-Item
Chemistry, Physical
Edward J. Maginn, Ioannis G. Economou, Randall Q. Snurr, Arup K. Chakraborty
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Fernando Carmona J. Esteva, Yong Zhang, Yamil J. Colon, Edward J. Maginn
Summary: In this study, we used molecular dynamics simulations to investigate the effects of external electric fields (EEFs) with varying strengths on the glass transition temperature (T(g)) of an ionic liquid. By employing an automated method, we found that T(g) decreases when the EEF exceeds a certain critical strength. This effect is reversible, and glasses prepared with EEFs can recover their original T(g) when heated. Through examining the dynamics and structure of the liquid phase, we determined that the EEF lowers the activation energy for diffusion, thereby reducing the energetic barrier for movement and subsequently affecting T(g). Furthermore, we demonstrated the potential application of this effect in driving an electrified nonvapor compression refrigeration cycle.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Thermodynamics
Bridgette J. Befort, Alejandro Garciadiego, Jialu Wang, Ke Wang, Gabriela Franco, Edward J. Maginn, Alexander W. Dowling
Summary: Finding and evaluating thermodynamic models applicable to HFC/IL mixtures is crucial for the sustainable phaseout of high global warming potential hydrofluorocarbon refrigerant mixtures. A rigorous workflow for thermodynamic model selection and analysis was proposed, utilizing data science tools to assess the accuracy, predictive capability, and interpretability of the models. The analysis revealed that models with temperature-dependent mixing rules ranked higher in model selection, but still had parameter uncertainty and correlation, indicating the need for data at multiple temperatures.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Barnabas Agbodekhe, Eliseo Marin-Rimoldi, Yong Zhang, Alexander W. Dowling, Edward J. Maginn
Summary: This study evaluates the ability of molecular dynamics simulations to determine the key thermodynamic and transport properties of refrigerants. It finds that machine learning directed parametrization of classical interatomic force fields can accurately estimate various properties and outperform previously developed literature force fields.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Article
Chemistry, Physical
Ryan W. Smith, Edward J. Maginn
Summary: An efficient variant of the Widom test particle insertion method is presented for computing chemical potentials of gaseous solutes, implemented in the Cassandra Monte Carlo molecular simulation engine. The method includes configurational biasing and accelerated atomic overlap detection, leading to faster calculations without sacrificing accuracy. The method shows good agreement with Hamiltonian replica exchange for estimation of Henry's law constants and absorption isotherms.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Physical
Shinae Kim, Justin A. Conrad, Garrett M. Tow, Edward J. Maginn, Jerry A. Boatz, Mark S. Gordon
Summary: This study examines the intermolecular interaction energies, particularly hydrogen bonds, between clusters of the ionic liquid ethylammonium nitrate (EAN) and 1-amino-1,2,3-triazole (1-AT) based deep eutectic propellants (DeEP). It is found that the strength of hydrogen bonds depends on the size of the system, with the strongest interactions occurring internally in EAN and the weakest interactions between [NO3]- and 1-AT.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Green & Sustainable Science & Technology
Lin Ma, Travis P. Pollard, Yong Zhang, Marshall A. Schroeder, Xiaoming Ren, Kee Sung Han, Michael S. Ding, Arthur V. Cresce, Terrill B. Atwater, Julian Mars, Longsheng Cao, Hans-Georg Steinru, Karl T. Mueller, Michael F. Toney, Matt Hourwitz, John T. Fourkas, Edward J. Maginn, Chunsheng Wang, Oleg Borodin, Kang Xu
Summary: This study demonstrates that adding an asymmetric alkylammonium cation, Me3EtN-TFSI, into a traditional aqueous electrolyte can improve the reversibility of zinc anodes. Performance improvements are attributed to the formation of interphasial chemistries, including ZnF2, ZnCO3, and fluoro-polymeric species, especially when combined with CO2. By tailoring the zinc interphase, the electrolyte exhibited excellent stability in full cells.
Article
Chemistry, Physical
Miguel Angel Gonzalez, Hiroshi Akiba, Oleg Borodin, Gabriel Julio Cuello, Louis Hennet, Shinji Kohara, Edward J. Maginn, Lucile Mangin-Thro, Osamu Yamamuro, Yong Zhang, David L. Price, Marie-Louise Saboungi
Summary: In this study, a systematic diffraction study of water-in-salt electrolytes and water-in-bisalt electrolytes was conducted using high-energy X-ray diffraction and polarized and unpolarized neutron diffraction. The measurements provided detailed information about the short- and intermediate-range order of the solutions. The experimental results were compared with molecular dynamics simulations, highlighting the differences between simulations and suggesting potential improvements for the force fields used in the simulations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Dinis O. Abranches, Yong Zhang, Edward J. Maginn, Yamil J. Colon
Summary: This work demonstrates the impressive capability of sigma profiles as molecular descriptors in deep learning. Convolutional neural networks trained on sigma profiles of 1432 compounds successfully correlate and predict a wide range of physicochemical properties, with the inclusion of temperature as an additional feature.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Yiping Yin, Zhe Wang, Hua Zou
Summary: This study presents a novel method for preparing dimpled polymer-silica nanocomposite particles using interfacial swelling-based seeded polymerization. The optimized conditions allow for a relatively high percentage of dimpled particles to be achieved.
Article
Chemistry, Physical
Brenden D. Hoehn, Elizabeth A. Kellstedt, Marc A. Hillmyer
Summary: Porous materials with nanometer-scale pores have important applications as nanoporous membranes. In this study, ABA triblock copolymers were used as precursors to produce nanoporous polymeric membranes (NPMs) in thin film form by degrading the end blocks. Polycyclooctene (PCOE) NPMs with tunable pore sizes were successfully prepared using solvent casting technique. Oxygen plasma etching was employed to improve the surface porosity and hydrophilicity of the membranes. This study provides a straightforward method to produce tough NPMs with high porosity and hydrophilic surface properties.
Article
Chemistry, Physical
Vladislav S. Petrovskii, Stepan I. Zholudev, Igor I. Potemkin
Summary: This article investigates the behavior of linear and ring polypeptide chains in aqueous solution and explores the properties of the complexes formed by these chains with oppositely charged surfactants. The results demonstrate that the complexes of linear supercharged unfolded polypeptides and the corresponding surfactants exhibit impressive adhesive properties.
Article
Chemistry, Physical
Merve Cevik, Serkan Dikici
Summary: Cardiovascular diseases are a leading cause of death globally, and vascular grafts are a promising treatment option. This study focuses on tissue-engineered vascular grafts (TEVGs) using decellularized parsley stems as a potential biomaterial. The decellularized parsley stems showed suitable properties for TEVGs, providing a suitable environment for human endothelial cells to form a pseudo endothelium. This study showcases the potential of using parsley stems for TEVGs.
Article
Chemistry, Physical
Gustavo A. Vasquez-Montoya, Tadej Emersic, Noe Atzin, Antonio Tavera-Vazquez, Ali Mozaffari, Rui Zhang, Orlando Guzman, Alexey Snezhko, Paul F. Nealey, Juan J. de Pablo
Summary: The optical properties of liquid crystals are typically controlled by electric fields. In this study, we investigate the effects of microfluidic flows and acoustic fields on the molecular orientation and optical response of nematic liquid crystals. We identify several previously unknown structures and explain them through calculations and simulations. These findings hold promise for the development of new systems combining sound, flow, and confinement.
Article
Chemistry, Physical
Xinjun Wu, Xin Guan, Shushu Chen, Jiangpeng Jia, Chongyi Chen, Jiawei Zhang, Chuanzhuang Zhao
Summary: This research presents a novel shape memory hydrogel with a remodelable permanent shape and programmable cold-induced shape recovery behavior. The hydrogel is prepared using specific treatment methods to achieve shape fixation by heating and shape recovery by cooling. Additionally, deformable devices can be obtained by assembling hydrogel blocks with different concentrations.
Article
Chemistry, Physical
Rebecca Hengsbach, Gerhard Fink, Ulrich Simon
Summary: This study examines the properties of DNA functionalized pNipmam microgels and pure pNipmam microgels at different concentrations of sodium chloride and in PBS solutions using temperature dependent H-1-NMR measurements. The results show that DNA modification affects the volume phase transition temperature and the addition of salt and PBS further enhances this effect.
Article
Chemistry, Physical
Ningyi Li, Junhong Li, Lijingting Qing, Shicheng Ma, Yao Li, Baohui Li
Summary: This paper investigates the self-assembly behavior of colloids with competing interactions under spherical confinement and finds that different ordered structures can be formed under different sized spherical confinements. Moreover, more perforated structures are formed in smaller spheres.