Article
Chemistry, Physical
Pavlina Matysova, Martin Lisal, Filip Moucka
Summary: It has been found that traditional molecular simulations of concentrated aqueous electrolyte solutions face limitations in accurately predicting salt solubility and faithfully modeling crystalline salts. This study aims to fill the gap in hydrate simulation studies by investigating the ability of selected force fields to model different alkali-halide hydrates. The results show that polarizable force fields are more effective in modeling hydrates compared to nonpolarizable force fields.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Jan Dockal, Martin Lisal, Filip Moucka
Summary: This article develops and studies polarizable microscopic models and force fields for molecular simulations of alkali halide electrolyte aqueous solutions, their crystals, and phase equilibria. The refined force fields accurately predict the properties of crystals and aqueous solutions, making them suitable for various applications.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Gyoergy Hantal, Jiri Kolafa, Marcello Sega, Pal Jedlovszky
Summary: By conducting molecular dynamics simulations, we investigate the electrical and structural properties of alkali halide solutions. Our findings reveal that capillary fluctuations significantly affect the sampled quantities, highlighting the importance of removing their smearing effect to resolve the local structure of the interfacial region. Removing the smearing effect allows for a detailed examination of the dependence of permanent and induced dipoles on the distance from the interface.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Willem Vereycken, Sofia Riano, Tom Van Gerven, Koen Binnemans
Summary: The study presents a method using wavelength dispersive X-ray fluorescence (WDXRF) spectrometry for direct measurement of chlorides in ionic liquids (ILs). The method shows excellent linearity for samples with high conversion rates and relatively low detection and quantification limits. Compared with other analytical techniques, WDXRF offers ease of use, rapid measurements, minimal sample preparation steps, and versatility in terms of anion systems and chloride concentration range.
Article
Chemistry, Physical
Shuai Yu, Jinting Yuan, Yan Cheng, Shichao Du, Yan Wang, Fumin Xue, Wenguo Xing
Summary: The study determined the solid-liquid phase equilibrium solubility of clozapine in six aqueous binary solvent mixtures and found that solubility increases with temperature and the composition of good-solvent. Polarity plays a crucial role in affecting the solubility of clozapine in mixed solvents. The NRTL model was found to fit the experimental data best.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Electrochemistry
Jinkwang Hwang, Huan Yang, Kazuhiko Matsumoto, Rika Hagiwara
Summary: The study introduces a new hybrid electrolyte composed of an ionic liquid and an organic liquid for sodium-ion batteries, showing potential for cost reduction, high performance, and inhibited flammability. Tests reveal improved thermal stability and electrochemical performance with the use of the hybrid electrolyte in full cell setups.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Jack Davis, Oswaldo Guio, Burjor Captain, Carl D. Hoff
Summary: Ball milling of sodium oxides and alkali metal halide salts under nitrous oxide atmosphere can lead to the formation of cis-Na2N2O2 and NaNO3. The presence of potassium halide salts affects the yields, with added salts leading to higher efficiencies.
Review
Chemistry, Multidisciplinary
Yixun Du, Yang Li, Ben Bin Xu, Terence Xiaoteng Liu, Xuqing Liu, Fuyu Ma, Xingxing Gu, Chao Lai
Summary: Aqueous zinc ion batteries, with their advantages of low cost, high safety, and eco-friendliness, have attracted significant attention. Current research focuses on cathode materials design and storage mechanisms, while there is insufficient emphasis on enhancing performance through modifying electrolyte salts and additives.
Article
Chemistry, Physical
Yongseon Kim, Sungho Choi
Summary: The effect of F-doping in Li3InCl6 was explored using first-principle methods. The simulation results indicated that F ion decreases the energy barrier for Li-ion migration, improving Li-ion diffusivity by promoting Li vacancies and the vacancy diffusion mechanism. However, F ion also restricts the long-term travel range of Li ions near it. Therefore, the F concentration should be precisely controlled for the optimum Li-ion conductivity. Thermodynamic study showed that F-doping is energetically unfavorable, but a kinetic possibility exists. The driving force for the segregation of F via the formation of a LiF phase is the origin of the stable solid-electrolyte interphase layer formation in F-doped Li3InCl6 for all-solid-state Li batteries.
JOURNAL OF POWER SOURCES
(2023)
Article
Biochemistry & Molecular Biology
Eduarda S. Morais, Mara G. Freire, Carmen S. R. Freire, Armando J. D. Silvestre
Summary: Adding alkali metal halide salts to acidic deep eutectic solvents was found to be an effective way to enhance xylan conversion into furfural. Through optimization, a maximum furfural yield of 89.46 ± 0.33% was achieved using a mixture of cholinium chloride and malic acid as solvent and catalyst under specific conditions. The deep eutectic solvent and salt mixture were successfully recovered and reused multiple times with good yield and integrity of furfural and solvent confirmed.
Review
Chemistry, Multidisciplinary
Junpeng Xie, Dewu Lin, Hang Lei, Shuilin Wu, Jinliang Li, Wenjie Mai, Pengfei Wang, Guo Hong, Wenjun Zhang
Summary: This review summarizes the electrolyte and interphase engineering of aqueous batteries to overcome the drawbacks of the water-in-salt strategy and improve the performance of aqueous batteries. The state-of-the-art developments of electrolytes, electrode-electrolyte interphases, and electrodes are discussed, along with the challenges and prospects for electrolyte and interphase engineering beyond the water-in-salt strategy.
ADVANCED MATERIALS
(2023)
Review
Chemistry, Physical
Chenyang Chen, Yongzhi Zhao, Yuanyuan Li, Jinping Liu
Summary: Aqueous electrochemical energy storage devices have many advantages, but the low thermodynamic decomposition voltage of water limits their performance and operating temperature range. At low temperatures, the electrolyte freezes easily, resulting in low capacity and poor rate performance. At high temperatures, the water activity increases and side reactions intensify, leading to safety issues. This review summarizes the research progress and proposes potential concepts to design high-voltage aqueous electrolytes with a wide operating temperature range for high-performance aqueous alkali metal-ion batteries.
ACTA PHYSICO-CHIMICA SINICA
(2023)
Article
Chemistry, Physical
Namrata Pant, Ashish Kulkarni, Masatoshi Yanagida, Yasuhiro Shirai, Syuhei Yashiro, Masatomo Sumiya, Tsutomu Miyasaka, Kenjiro Miyano
Summary: Utilizing alkali metal halide salts, such as cesium bromide, to modify the interface between NiOx and CH3NH3PbI3 can significantly improve the performance of perovskite solar cells, enhancing device efficiency and long-term operational stability.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Engineering, Chemical
Evgeny E. Tereshatov, Valerie Mazan, Maria Boltoeva, Charles M. Folden III
Summary: A mathematical model has been developed to explain the solubility of ionic liquids in hydrochloric acid solutions, with extraction constants being estimated. The study shows that the more hydrophilic the cation of the ionic liquid, the more hydrochloric acid is extracted.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Electrochemistry
Yuxuan Yang, Diandian Wang, Junzhi Zheng, Xindong Qin, Dawei Fang, Yang Wu, Minghua Jing
Summary: The water solubility of quinone sulfonate derivatives is significantly improved by substituting choline cations for sodium ions and forming interionic hydrogen bonds. A novel pH-neutral all-quinone aqueous battery with improved water solubility is investigated using AQSCH and BQDS(CH)2 as active electrolytes. The results confirm the feasibility of using choline as a solubilizer for quinone sulfonates in pH-neutral AORFBs.
ELECTROCHIMICA ACTA
(2023)
Article
Oncology
Dimitrios Papoutsis, Joanna Williams, Martyn Underwood, William Parry-Smith
Summary: Cold coagulation treatment of cervical lesions preserves the deep tissue architecture, which may explain the reduced obstetric morbidity associated with this procedure.
Article
Ethics
William R. Smith
Summary: This paper explores the role of ethical expertise and the skepticism surrounding it. The author argues that the rejection of ethical expertise often stems from concerns about elitism, and proposes an anti-elitist conception of ethics expertise to address these concerns and refute arguments that ethical expertise violates autonomy or democracy.
Article
Chemistry, Physical
Leann Tran, Jiri Skvara, William R. Smith
Summary: Knowledge of the vapor-liquid equilibrium properties of molten salts is important but challenging to determine experimentally. This study presents a thermodynamic-based atomistic simulation framework for predicting these properties and applies it to NaCl. The framework can predict vapor pressure, phase densities, composition, and vaporization enthalpy, and can even estimate concentrations of minor vapor phase species. It is verified using experimental data and can be extended to molten salt mixtures and ionic liquids.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Allergy
Syed B. Ali, Griffith Perkins, Dongjae Ryoo, Maverick Lee, Matthew Tunbridge, Chino Yuson, William Smith, Pravin Hissaria, Thanh-Thao Le
Summary: Allergy to excipients in COVID-19 vaccines does not necessarily prevent patients from receiving the vaccine. Allergy testing can help identify patients with excipient allergies who may still tolerate vaccination, which is crucial in situations where COVID-19 vaccine options are limited.
ALLERGY ASTHMA AND CLINICAL IMMUNOLOGY
(2022)
Article
Management
Keri K. Stephens, Courtney J. Powers, Brett W. Robertson, Lauryn A. Spearing, John C. Collier, Kendall P. Tich, William R. Smith
Summary: When a wildfire strikes, it is important for communities to take the lead in becoming more prepared. This study examines the planning and execution of a community-led wildfire evacuation drill, finding that individual preparedness, communication, and community involvement play a significant role. The results show that individuals with higher self-efficacy, more involvement in the community, and stronger social norms around preparedness were better prepared for a wildfire. The community's desire to share the preparedness organizing process with external audiences is a unique and important contribution to sustaining community resilience.
JOURNAL OF CONTINGENCIES AND CRISIS MANAGEMENT
(2023)
Article
Chemistry, Physical
Jan Dockal, Martin Lisal, Filip Moucka
Summary: This study investigates the adsorption behavior of ions in aqueous electrolyte solutions in contact with graphene surfaces. The simulations show that large ions are attracted to oppositely charged electrodes, while the adsorption behavior of small ions is counterintuitive. In mixed-cation solutions, one cation supports the adsorption of the other cation, while the other cation weakens the adsorption of the first cation. The study provides insights into the factors influencing ion adsorption in electrolyte solutions.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Josep Bonet Avalos, Martin Lisal, James P. Larentzos, Allan D. Mackie, John K. Brennan
Summary: This research presents an extension of the generalized energy-conserving dissipative particle dynamics method, allowing mass transfer between mesoparticles via diffusion. By considering mesoparticles as property carriers, the complexity and flexibility of the method are enhanced to enable interparticle mass transfer under isoenergetic conditions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Ethics
Robert Audi, William R. Smith
Summary: Democratic societies that separate church and state face challenges in accommodating religious convictions, especially in healthcare policies. This study proposes a set of ethical standards to guide societies in meeting this challenge, focusing on vaccine resistance, abortion, and concerns about rights to healthcare.
Article
Energy & Fuels
Eliska Rezlerova, Surendra Kumar Jain, Martin Lisal
Summary: Organic-shale formations are unconventional gas reservoirs characterized by a broad range of pore sizes. Understanding the behavior of fluids like methane, ethane, propane, and carbon dioxide in these nanometer-sized pores is crucial for reducing the environmental impact of shale gas technology. Molecular-level simulations are employed to explore adsorption, diffusion, and transport of these fluids in realistic models of organic-shale materials.
Article
Chemistry, Physical
Martin Lisal, Josep Bonet Avalos, James P. Larentzos, Allan D. Mackie, John K. Brennan
Summary: This article is the second part of a two-part paper series that addresses the computational capability gap in coarse-grain particle modeling and simulation by simulating diffusion phenomena through mass transfer. In part 1, the authors introduced the dissipative particle dynamics method with mass transfer (GenDPDE-M). Part 2 further verifies and demonstrates the GenDPDE-M method for mesoparticles with embedded binary mixtures using ideal gas and van der Waals equation-of-state. The targeted readers of part 2 are practitioners, and the article discusses applications and practical considerations of implementing GenDPDE-M method.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Pavlina Matysova, Martin Lisal, Filip Moucka
Summary: It has been found that traditional molecular simulations of concentrated aqueous electrolyte solutions face limitations in accurately predicting salt solubility and faithfully modeling crystalline salts. This study aims to fill the gap in hydrate simulation studies by investigating the ability of selected force fields to model different alkali-halide hydrates. The results show that polarizable force fields are more effective in modeling hydrates compared to nonpolarizable force fields.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Eliska Rezlerova, Filip Moucka, Milan Predota, Martin Lisal
Summary: Understanding the behavior of electrolyte solutions in graphene nanochannels is important for applications like water purification and fuel cells. Molecular dynamics simulations were used to study the structural and diffusion behavior of LiCl, NaCl, and KCl solutions in neutral and charged graphene nanochannels. The simulations revealed that Na and K ions can more easily rearrange their solvation shells under nanoconfinement, while Li ions have limited mobility. The presence of ions and negative surface charge affected the water structure and intermolecular bonding, resulting in reduced self-diffusivity of water and ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
D. C. Malaspina, M. Lisal, J. P. Larentzos, J. K. Brennan, A. D. Mackie, J. Bonet Avalos
Summary: In this article, it is demonstrated that the standard Einstein-Helfand (EH) formulas are valid for evaluating transport coefficients in systems with dissipative and random forces, as long as corresponding conservation laws are satisfied and the transition probabilities satisfy detailed balance. This is verified by deriving a mesoscopic heat flux form for the energy-conserving DPD method (DPDE) and comparing EH measurements with non-equilibrium simulation values. Excellent agreement is found in all cases, including systems with density- and temperature-dependent potentials. Therefore, traditional EH formulas can be widely used in equilibrium simulations to obtain transport coefficients by using the appropriate expression for the associated flux.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Business
William Roth Smith, Jeff Treem, Brad Love
Summary: This article explores how individuals responsible for facilitating innovation in organizations construct and frame failure through communication. The research findings indicate that innovation failure is perceived as an asset that aids organizational learning, and this framing is achieved through various language tools, a mindset aligned with the frame, and organizational strategies that support this framing.
INTERNATIONAL JOURNAL OF BUSINESS COMMUNICATION
(2023)