☆ 4.5 Article

Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties

JOURNAL OF PHYSICAL CHEMISTRY B (2014)

获取全文
添加到收藏夹

期刊

JOURNAL OF PHYSICAL CHEMISTRY B
卷 118, 期 36, 页码 10716-10724

出版社

AMER CHEMICAL SOC
DOI: 10.1021/jp5054875

关键词

-

类别

Chemistry, Physical

资金

  1. FCT [SFRH/BPD/97918/2013]
  2. Danish National Research Foundation

向作者/读者索取更多资源

Protocol

社区支持

Reagent

社区支持

Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. This work introduces refined FF parameters for six popular ionic liquids (ILs) of the pyridinium family (butylpyridinium tetrafluoroborate, bis(trifluoromethanesulfonyl)imide, dicyanamide, hexafluorophosphate, triflate, chloride). We elaborate a systematic procedure, which allows accounting for specific cationanion interactions in the liquid phase. Once these interactions are described accurately, all experimentally determined transport properties can be reproduced. We prove that three parameters per interaction site (atom diameter, depth of potential well, point electrostatic charge) provide a sufficient basis to predict thermodynamics (heat of vaporization, density), structure (radial distributions), and transport (diffusion, viscosity, conductivity) of ILs at room conditions and elevated temperature. The developed atomistic models provide a systematic refinement upon the well-known Canongia LopesPadua (CL&P) FF. Together with the original CL&P parameters the present models foster a computational investigation of ionic liquids.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.5
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

Article Chemistry, Analytical

A simple electrochemical detection of atorvastatin based on disposable screen-printed carbon electrodes modified by molecularly imprinted polymer: Experiment and simulation

Patricia Rebelo, Joao G. Pacheco, Iuliia V. Voroshylova, Andre Melo, M. Natalia D. S. Cordeiro, Cristina Delerue-Matos

Summary: In this study, an electrochemical molecularly imprinted polymer (MIP) sensor for the detection of ATV in water samples was developed. Computational studies were conducted to select a suitable functional monomer and investigate the template-monomer interaction. The sensor exhibited high sensitivity and selectivity, and was successfully applied in spiked water samples.

ANALYTICA CHIMICA ACTA (2022)

添加到收藏夹
Article Chemistry, Physical

Mutual miscibility of diethyl sulfoxide and acetonitrile: Fundamental origin

Vitaly V. Chaban, Nadezhda A. Andreeva

Summary: In this study, the global- and local-minimum molecular configurations of DESO/ACN mixtures were investigated using comprehensive electronic-structure modeling. The results provide a clear understanding of the origin of miscibility between DESO and ACN, and unambiguously rationalize the previously reported experimental results.

JOURNAL OF MOLECULAR LIQUIDS (2022)

添加到收藏夹
Article Chemistry, Physical

Mixtures of Diethyl Sulfoxide and Methanol: Structure and Thermodynamics

Vitaly V. Chaban, Nadezhda A. Andreeva

Summary: This study confirms and rationalizes the excellent miscibility of diethyl sulfoxide (DESO) with methanol (MeOH) by investigating their potential energy surfaces. The formation of a strong hydrogen bond between the oxygen atom of DESO and the polarized hydrogen atom of MeOH is identified, explaining the negative deviations in the DESO-MeOH mixtures and providing precise interpretation of experimental observations.

JOURNAL OF SOLUTION CHEMISTRY (2022)

添加到收藏夹
Article Biochemistry & Molecular Biology

Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection

Patricia Rebelo, Joao G. Pacheco, Iuliia V. Voroshylova, Isabel Seguro, Maria Natalia D. S. Cordeiro, Cristina Delerue-Matos

Summary: A novel molecularly imprinted polymer (MIP) was developed for selective determination of citalopram (CTL), showing excellent performance, high imprinting factor, and environmental friendliness in spiked river water samples.

MOLECULES (2022)

添加到收藏夹
Article Chemistry, Physical

Diethyl sulfoxide as a novel neutral ligand in the platinum complex compound

Vitaly V. Chaban

Summary: This study explains the synthetic achievement of the tetraethylammonium diethylsulfoxidopentachloroplatinate complex using computational methods. It shows that only up to two DESO molecules can exist in the complex and higher contents of DESO are thermodynamically unstable. The structural analysis reveals the strong cation-anion coordination and the explanation for the high melting point. These results are expected to encourage experimental efforts to explore senior sulfoxides as neutral organic ligands in d-metal complexes.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)

添加到收藏夹
Article Chemistry, Physical

Carbon Dioxide Chemisorption by Ammonium and Phosphonium Ionic Liquids: Quantum Chemistry Calculations

Vitaly V. Chaban

Summary: Carbon capture and storage is a significant effort to improve the ecology by combating global warming. This study investigates the reaction paths of CO2 chemisorption by ammonium- and phosphonium-based ionic liquids containing 2-cyanopyrrolide as an anion. The results demonstrate that both the cation and anion participate in the chemisorption, and the phosphonium-based cation shows more favorable performance compared to the ammonium-based cation due to the inherent instability. The study provides a fundamental understanding of the CO2 sorption performance of these quaternary ammonium- and phosphonium-based 2-cyanopyrrolides.

JOURNAL OF PHYSICAL CHEMISTRY B (2022)

添加到收藏夹
Article Biochemistry & Molecular Biology

Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents

Amit Kumar Halder, Reza Haghbakhsh, Iuliia V. Voroshylova, Ana Rita C. Duarte, Maria Natalia D. S. Cordeiro

Summary: This study presents an evaluation of Quantitative Structure-Property Relationships (QSPR) modeling for predicting the surface tension of deep eutectic solvents (DES). The most predictive model identified provides valuable information about the structural and physicochemical features responsible for DES surface tension. The results guide future DES design and screening, and offer strategies for constructing in silico binary mixture models.

MOLECULES (2022)

添加到收藏夹
Article Chemistry, Physical

Double layer in ionic liquids: Temperature effect and bilayer model

Heigo Ers, Iuliia Voroshylova, Piret Pikma, Vladislav B. Ivanistsev

Summary: This work investigates the influence of potential and temperature on the interfacial structure and properties of graphene-ionic liquid. The study reveals a novel phenomenon of ionic saturation and explores its implications using classical molecular dynamics simulations and quantum density functional theory calculations. The results highlight the role of quantum capacitance in mitigating the temperature effect and improving the agreement with experimental data. The findings have both fundamental and practical significance for electrochemical energy storage and transformation devices.

JOURNAL OF MOLECULAR LIQUIDS (2022)

添加到收藏夹
Article Chemistry, Physical

Dialkyl carbonates enforce energy storage as new dielectric liquids

Vitaly V. Chaban, Nadezhda A. Andreeva

Summary: The performance of energy storage devices depends on the quality and construction of their components. This study investigates the improvement of an electrical capacitor by using novel dielectric liquids to reinforce the conventional polymer dielectrics. Atomistically precise simulations reveal the molecular interactions between the dielectric liquids and dielectric polymers, and task-specific dielectric materials are reported. These findings contribute to the development of more productive and sustainable energy storage devices.

JOURNAL OF MOLECULAR LIQUIDS (2022)

添加到收藏夹
Article Chemistry, Physical

Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations

Thaciana Malaspina, Iuliia V. Voroshylova, M. Natalia D. S. Cordeiro, Eudes Eterno Fileti

Summary: This study investigates the structural and spectroscopic properties of amino acid ionic liquids through ab initio molecular dynamics simulations, and provides a comprehensive analysis of the differences between pure and aqueous electrolytes. The findings have important implications for further advancements in the field.

JOURNAL OF MOLECULAR LIQUIDS (2023)

添加到收藏夹
Article Chemistry, Physical

Chemical similarity of dialkyl carbonates and carbon dioxide opens an avenue for novel greenhouse gas scavengers: cheap recycling and low volatility via experiments and simulations

Vitaly V. Chaban, Nadezhda A. Andreeva, Franciele L. Bernard, Leonardo M. dos Santos, Sandra Einloft

Summary: Global warming caused by industrial emissions of greenhouse gases poses a serious threat to human existence. To mitigate irreversible climate changes, researchers are developing CO2 sorbents. Dialkyl carbonates (DACs) exhibit similar properties to CO2 and can be effective sorbents. Recent studies have shown the physical sorption capabilities of DACs for CO2, as well as their low-cost desorption process and recyclability. Furthermore, DACs with long alkyl chains have negligible volatilities and remain in a liquid state over a wide temperature range, making them potential candidates for CO2 scavengers with unique characteristics.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

添加到收藏夹
Article Chemistry, Physical

Extensively amino-functionalized graphene captures carbon dioxide

Vitaly V. Chaban, Nadezhda A. Andreeva

Summary: In this study, a prospective CO2 sorbent based on amino-functionalized graphene was reported. The results showed that up to six amino groups can be grafted per benzene ring and chemically fix CO2. Despite the negative impact of increased functional group density on the thermodynamics of chemisorption, the high number of prospective reaction sites compensates for it. The functionalization and chemisorption also decrease the hydrophobicity of graphene derivatives.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹
Article Chemistry, Physical

Ammonium-, phosphonium- and sulfonium-based 2-cyanopyrrolidine ionic liquids for carbon dioxide fixation

Vitaly V. Chaban, Nadezhda A. Andreeva, Iuliia V. Voroshylova

Summary: The development of carbon dioxide (CO2) scavengers is an urgent problem due to global warming. Room-temperature ionic liquids (RTILs) are considered as a promising starting point for synthesizing environmentally friendly and high-performance sorbents. This study investigates the thermodynamics and properties of CO2 fixation reactions in RTILs containing weakly coordinating cations and aprotic heterocyclic anions (AHA). The results provide insights into the CO2 capturing mechanism and the differences between different families of RTILs.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹
Article Chemistry, Physical

Triethylsulfonium-based ionic liquids enforce lithium salt electrolytes

Hossein Haghani, Marzieh Behrouz, Vitaly V. Chaban

Summary: In this study, the researchers analyzed the ion transport mechanism and ion-ion coordination of several lithium-ion battery electrolytes, and identified the best electrolyte system, which will contribute to the development of efficient energy storage devices.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹
暂无数据
研讨会 海报 问题 讨论圈 基金 期刊 论文 科研社交 资讯集成 审稿人 关于我们 常见问题 移动App 隐私条款 使用条款
© Peeref 2019-2024. All rights reserved.