Article
Biochemistry & Molecular Biology
Lars Esser, Roberto Macchieraldo, Roman Elfgen, Melanie Sieland, Bernd Michael Smarsly, Barbara Kirchner
Summary: The competition between water and TiCl4 in interacting with [Cl]- affects the cation-anion interaction strength, while water has a greater impact on the molecular network compared to TiCl4.
Article
Nanoscience & Nanotechnology
Xuhui Zhang, Mengwei Han, Rosa M. Espinosa-Marzal
Summary: This study investigates the tribological and rheological behavior of thin films of ionic liquids, revealing significant changes in rheological properties when the ionic liquids are confined to nanometer-scale films. The presence of small amounts of water influences the lubrication performance differently for hydrophobic and hydrophilic ionic liquids.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Mengyang Dong, Kuiyuan Zhang, Xinyi Wan, Shilin Wang, Shuaikang Fan, ZhiZhen Ye, Yuqi Wang, Youguo Yan, Xinsheng Peng
Summary: This article reports on the construction of a QLSE system by confining ionic liquids in a two-dimensional material-based membrane, and investigates the ion transport behavior under nanoconfinement. The study found that nanoconfined ionic liquids exhibit significantly improved ionic conductivity, as well as highly ordered distribution and larger free volume.
Article
Chemistry, Multidisciplinary
Zejun Zhang, Modan Liu, Chun Li, Wolfgang Wenzel, Lars Heinke
Summary: The mobility of ions in nanoporous confinement is significantly affected by the pore aperture size, where small pores lead to ion blockage and substantial decrease in conductivity, while large pores have little concentration dependence. Increasing the pore diameter by 0.2 nm fundamentally changes the conduction behavior.
Review
Materials Science, Multidisciplinary
Z. Li, F. Mangolini
Summary: Despite significant progress in the field of IL-mediated lubrication, there are still many open questions regarding the effects of temperature, impurities, and surface roughness on the friction response and dynamic behaviors of nanoconfined ILs. Mechanistic understanding of the tribochemical reactivity of ILs is also lacking. Further research is needed to establish links between the IL structure, lubrication mechanism(s), and performance for the development of ILs with enhanced tribological properties.
EXPERIMENTAL MECHANICS
(2021)
Article
Chemistry, Physical
Omid Shayestehpour, Stefan Zahn
Summary: In recent years, deep eutectic solvents have gained attention as environmentally friendly alternatives to common organic solvents and liquid electrolytes. This study explores the use of machine learning techniques for molecular dynamics simulations of these solvents, specifically focusing on a mixture of choline chloride and urea. The results demonstrate that using machine learning potentials trained on density functional theory data allows for efficient and accurate simulations of large-scale systems, and the obtained properties are consistent with first-principles simulations and experimental results.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Andrea Le Donne, Stefano Russo, Enrico Bodo
Summary: This study investigates nanosized clusters of protic ionic liquids using ab-initio DFT methods, finding that compounds based on weak acids show a well-defined minimal size that represents the threshold for the onset of ionization phenomena.
Article
Mechanics
Yoav Tsori
Summary: We describe the phenomenon of electrolubrication in liquid mixtures between two charged surfaces. The effective viscosity decreases significantly when a field is present. This reduction is caused by field-induced phase separation, resulting in the formation of two low-viscosity lubrication layers at the surfaces. These layers allow for greater strain at a given stress. The extent of this effect depends on the viscosity difference between the liquids, volume fraction of the less viscous liquid, gap size between the surfaces, and applied potential.
Article
Biochemistry & Molecular Biology
Xiaohui Wang, Zhe Huai, Zhaoxi Sun
Summary: This paper profiles the energetics and dynamics of four types of popular macrocycles and provides general guidelines on force field parametrization and selection in host-guest modeling.
Article
Chemistry, Physical
Ivan D. Welsh, Deborah L. Crittenden
Summary: Researchers have been working on bridging the gap between parameterized force field models and quantum chemical calculations by extracting molecule-specific force fields from ab initio data. A more accurate relationship has been found by considering static atomic polarizabilities, leading to the development of two modified dispersion models. These models were benchmarked against SAPT2+3 reference data and other commonly used dispersion models.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Engineering, Environmental
Chenlu Wang, Yanlei Wang, Ju Liu, Mi Wang, Zhongdong Gan, Hongyan He
Summary: This study investigates the potential and mechanism of confined ionic liquids in graphene oxide for carbon dioxide separation through extensive molecular dynamics simulations. The results show that confined ionic liquids can enhance the solubility and selectivity of carbon dioxide, which is significant for theoretical understanding and practical applications.
CHEMICAL ENGINEERING JOURNAL
(2022)
Review
Chemistry, Physical
Arezoo Avid, Iryna Zenyuk
Summary: The oxygen reduction reaction (ORR) takes place at the interface of the electrocatalyst and electrolyte, with morphological confinement playing a critical role in determining the transport of protons and oxygen. The impact of ionomer, ionic liquids (ILs), and molecular additives on electrocatalyst reactivity and transport properties, induced by confinement, remains unclear. This study focuses on electrostatics and mass transport-induced confinement, zooming in on ILs and molecular additives to understand their impact on ORR.
CURRENT OPINION IN ELECTROCHEMISTRY
(2021)
Article
Thermodynamics
Xiaowei Wang, Zhijun Zhang, Feng Han, Wenqing Zhang, Shiwei Zhang
Summary: The study investigates gas flows induced by inhomogeneous temperatures in a rarefied gas and the Knudsen force on structures using DSMC method with AI and VSS potentials. Results show significant differences between the predictions of the two potentials under specific conditions.
INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Chad W. Priest, Jeffery A. Greathouse, Mark K. Kinnan, Patrick D. Burton, Susan B. Rempe
Summary: This study compared the results from ab initio molecular dynamics (AIMD) simulations with all-atom force field molecular dynamics (FFMD) simulations for organophosphorus (OP) and organochlorine (OC) compounds, finding that the generalized Amber force field (GAFF) reproduces liquid structures moderately well for OP compounds but needs re-parameterization for OC compounds. The calculated bulk properties from FFMD reasonably agree with experimental values, suggesting that improvements should focus on adjusting bulk liquid structures of these compounds within the force field.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Yuqing Fu, Xian Suo, Zhenzhen Yang, Sheng Dai, De-en Jiang
Summary: This study investigates the interaction between CO2 and malononitrile carbanion using computational and simulation methods. The results show that CO2 prefers physical interaction with the nitrile group and that the two -CN groups can attract two CO2 molecules with equal strength. The presence of an alkali metal ion enhances the interaction between CO2 and the carbanion. Therefore, ionic liquids based on malononitrile carbanion may have potential applications in carbon capture.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
William P. Carbery, Archana Verma, Daniel B. Turner
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2017)
Article
Chemistry, Physical
Jesse G. McDaniel, Archana Verma
JOURNAL OF PHYSICAL CHEMISTRY B
(2019)
Article
Chemistry, Physical
John P. Stoppelman, Jesse G. McDaniel
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Chemistry, Physical
John P. Stoppelman, Jesse G. McDaniel
Summary: This study presents a method for constructing ab initio reactive force fields using PB/NNs, combining physics-based methods with neural networks to accurately simulate the effects of solvents on chemical reactions. The methodology is demonstrated for a deprotonation reaction and shows accurate results within the transition state region. The PB/NN force field can be directly used for simulations of other solvents/chemical environments without additional parameterization.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
John P. Stoppelman, Tracey T. Ng, Paul S. Nerenberg, Lee-Ping Wang
Summary: This study optimized force fields for phosphorylated forms of serine, threonine, and tyrosine using ForceBalance software, leading to improved agreement with experimental data in MD simulations. The newly developed FB18 force field consistently provided better predictions of experimental quantities compared to previous models, showcasing its promising potential for investigating the effects of protein phosphorylation.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
V. Chandran Suja, A. Verma, E. J. L. Mossige, K. W. Cui, V. Xia, Y. Zhang, D. Sinha, S. Joslin, G. G. Fuller
Summary: By studying the mechanisms of wetting agents on tear film stability, we found that zwitterionic wetting agents can effectively stabilize the tear film, and adjusting the surface concentration and mixture ratio of wetting agents can enhance their wetting characteristics. Furthermore, we confirmed the significance of minimizing the contact angle and contact angle hysteresis for wetting performance.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
John P. Stoppleman, Jesse G. McDaniel, Marcus T. Cicerone
Summary: This study shows the role of structural excitations in liquid relaxation and their relationship with density scaling. The study also discovers the equivalence between Gru''neisen parameter and density scaling parameter in interbasin crossing modes.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Correction
Chemistry, Physical
John P. Stoppelman, Tracey T. Ng, Paul S. Nerenberg, Lee-Ping Wang
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
John P. Stoppelman, Jesse G. McDaniel
Summary: Recent work has examined the presence of N-heterocyclic carbenes (NHCs) in imidazolium-based ionic liquids (ILs) and their impact on catalysis. Due to the transient nature of the carbene species, experimental characterization is challenging. In this study, a physics-based neural network reactive force field is developed to computationally investigate the formation of NHCs in bulk [EMIM+][OAc-]. Our simulations reveal that the bulk environment destabilizes NHC formation, and that the liquid/vapor interface significantly enhances the concentration of NHCs.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)