Article
Chemistry, Multidisciplinary
Yanxin Shang, Shi Chen, Nan Chen, Yuejiao Li, Jingning Lai, Yue Ma, Jun Chen, Feng Wu, Renjie Chen
Summary: Aqueous batteries are gaining attention for their safety and low cost. However, their narrow electrochemical stability window and limited working temperature range have posed challenges. This study introduces a new solvent that can break the water hydrogen bond network and enhance the stability of the electrolyte, resulting in a wider stability window and lower freezing point. The electrolyte also demonstrates good cycling performance at high temperatures.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)
Article
Chemistry, Physical
Ramon Alain Miranda-Quintana, Jens Smiatek
Summary: The article discusses the current state and future challenges of researching the specific properties of ions in bulk electrolyte solutions. Although some insights have been provided, many mechanisms for these simple media remain unknown. Emphasis is placed on the importance of local interactions and electronic properties, as well as future research on dynamic properties.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Anh Phan, Michail Stamatakis, Carolyn A. Koh, Alberto Striolo
Summary: Polycyclic aromatic hydrocarbons (PAHs) have captured significant attention due to their unique stacking configurations, offering great opportunities for advanced applications. In this study, molecular dynamics simulations were conducted to investigate the wetting properties of brine droplets on methane-ethane hydrate surfaces in various oil solvents. The results demonstrated synergistic effects of PAHs and ion-specific effects on wetting properties. Thermodynamic analysis revealed correlations between wetting properties and the combination of binding free-energy difference and entropy changes. Molecular-level mechanisms responsible for wettability alterations were identified, which could be relevant for advancements in optics, microfluidics, medicine, and other applications.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Tuhin Samanta, Setare Mostajabi Sarhangi, Dmitry Matyushov
Summary: Asymmetrically distributed molecular charge in diffusing tagged particles leads to a nonzero electrostatic force balanced by opposing van der Waals force, with correlated fluctuations that interfere destructively in force variance. This phenomenon, caused by the formation of a structurally frozen hydration layer, accelerates translational diffusion speed compared to traditional theories. The diffusion of proteins is insensitive to charge mutations, while smaller particles with asymmetric charge distribution show a strong dependence on translational and rotational diffusion based on molecular charge. Dielectric calculations suggest a low effective dielectric constant of interfacial water to be consistent with simulations.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Ioan-Bogdan Magdau, Daniel J. Arismendi-Arrieta, Holly E. Smith, Clare P. Grey, Kersti Hermansson, Gabor Csanyi
Summary: In this study, a powerful machine learning approach is presented for simulating the molecular behavior of the EC:EMC binary solvent in liquid electrolytes. This method accurately captures the key properties of the organic molecule mixture and addresses the challenge of scale separation between intra- and inter-molecular interactions in condensed phase molecular systems.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Angelina Folberth, Nico F. A. van der Vegt
Summary: This study investigates the effect of trimethylamine N-oxide (TMAO) on the pressure stability of hydrophobic contact interaction in nonpolar alpha-helices through computer simulations. The results indicate that TMAO counteracts the disruption caused by pressure destabilization by increasing the dipole moment of TMAO under solvent compression. This direct stabilization mechanism becomes ineffective without considering the dipole polarization of TMAO and is associated with nonspecific van der Waals interactions between TMAO and the nonpolar surfaces of the helices, which weaken as TMAO becomes more polarized under high pressure. The findings have implications for hydrophobic interactions under high pressure and suggest that TMAO stands out as a piezolyte among stabilizing osmolytes, potentially protecting biological assemblies formed by hydrophobic interactions under extreme pressure conditions.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Xiangze Zeng, Chengwen Liu, Martin J. Fossat, Pengyu Ren, Ashutosh Chilkoti, Rohit Pappu
Summary: This study discusses the characteristics of naturally occurring elastomers and their phase behavior at LCST and UCST, finding that control over LCST phase behavior can be achieved through sequence design. By utilizing methods such as Monte Carlo simulations, genetic algorithms, and the ABSINTH model, novel sequences with LCST phase behavior are successfully designed.
Article
Chemistry, Multidisciplinary
Philip Loche, Douwe J. Bonthuis, Roland R. Netz
Summary: Although little is known about the hydration state of ions in the vapor phase, this study focuses on the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics simulations. The study finds that ion hydration significantly reduces the free-energy barrier for evaporation, and the chloride evaporation flux is increased by both the highly mobile hydration dynamics and the breaking of the water finger.
COMMUNICATIONS CHEMISTRY
(2022)
Article
Chemistry, Physical
Debashish Paul, Anirban Paul, Dipanjan Mukherjee, Saroj Saroj, Manorama Ghosal, Suchetan Pal, Dulal Senapati, Jaydeb Chakrabarti, Samir Kumar Pal, Tatini Rakshit
Summary: This study used single-molecule force spectroscopy to investigate the length of a carbohydrate polymer, hyaluronan, on the surface of cancer cells and found the presence of low molecular weight hyaluronan. They also discovered that these hyaluronan-covered extracellular vesicles from cancer cells have greater elasticity compared to those from normal cells. The intrinsic elasticity of these cancer EVs is directly associated with the abundance of low molecular weight hyaluronan and the labile water network on their surface.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Hang Yang, Duo Chen, Ruizheng Zhao, Gaoyang Li, Hao Xu, Li Li, Xin Liu, Guangshe Li, Dongliang Chao, Wei Han
Summary: By studying the solvation structure of electrolytes, a specific adsorption model was constructed to explain the reaction differences of cations at the electrode/electrolyte interfaces. The deposition reaction of Mn species is enhanced in a sulfate-based electrolyte, while the Zn2+ deposition kinetics is faster in the sulfate-based electrolyte. A sulfate/sulfonate hybrid electrolyte system with optimized adsorption behavior is proposed, showing improved capacity and cycling stability for aqueous Zn-Mn cells.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Physical
Manuel F. Ruiz-Lopez, Marilia T. C. Martins-Costa
Summary: This study investigates the origin of the unexpected phenomenon of reaction rate acceleration in water microdroplets compared to bulk water. Using a unique and versatile kinetic model, the acceleration factors for atmospheric and synthetic reactions can be broken down into elemental contributions. The microdroplets are divided into surface and interior sub-volumes, acting as interconnected chemical reactors in the fast diffusion regime. The acceleration of reaction rates and its dependence on reaction molecularity and microdroplet dimensions are explained using transition-state theory at thermodynamic equilibrium. Additionally, the study demonstrates that the model, combined with experimental measurements of rate acceleration factors, can be used to obtain chemical kinetics data at the air-water interface, a long-standing challenge for chemists.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
A. O. Dohn, V. Markmann, A. Nimmrich, K. Haldrup, K. B. Moller, M. M. Nielsen
Summary: This study focuses on investigating the structure of molecules in solution using x-ray scattering methods. It introduces a correction method to eliminate simulation errors and recover the correct scattering limit. The reliability of the correction method is demonstrated through experiments with neat water and transition metal complexes solvated in various water densities.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
D. Bhikharee, M. I. Elzagheid, L. Rhyman, P. Ramasami
Summary: This study investigates the interconversion of tautomers in hydantoin using theoretical methods and explores the effects of water or ethanol solvents. The results show that explicit water has a catalytic effect, lowering the energy barriers for conversion. Explicit ethanol further reduces the electronic energy barriers. This study is beneficial for the rational design and experiments involving hydantoin and water or ethanol as solvents.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Anna R. Johnston, Sarah L. Perry, Alexander L. Ayzner
Summary: The study investigates the influence of increasing ionic strength on the phase behavior of a cationic CPE and an anionic non-conjugated polyelectrolyte complex, finding that associative phase separation occurs regardless of the type of salt. The nature of the counter cation was found to manipulate the radiative decay rate and the exciton diffusion dynamics in the concentrated phase, indicating potential for forming CPE-based coacervate-like phases and implications for optoelectronics.
CHEMISTRY OF MATERIALS
(2021)
Article
Optics
Yong Tan, Hang Zhao, Rui Zhang, Yuejin Zhao, Cunlin Zhang, Xi-Cheng Zhang, Liangliang Zhang
Summary: This study investigates the fundamental properties of laser-induced plasma in liquid water, revealing the ultrafast electron migration and solvation, emphasizing the significance of solvation in water plasma. The research shows that the solvation capacity of liquid water decreases with increasing pumping energy, leading to a portion of quasi-free electrons being unable to be captured.
ADVANCED PHOTONICS
(2021)