Article
Multidisciplinary Sciences
Bo Hu, Haochen Zhu
Summary: The dielectric behavior of salt aqueous solutions in confined spaces shows anisotropy and a critical concentration, with in-plane components decreasing and out-of-plane components increasing, leading to fluctuation of water molecules' dipolar and dielectric permittivity.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Physical
Guangguo Wang, Yongquan Zhou, Zhuanfang Jing, Yunxia Wang, Keke Chai, Hongyan Liu, Fayan Zhu, Zhijian Wu
Summary: In this study, molecular dynamics simulation was used to investigate the structures of aqueous CaCl2 solution in carbon nanotubes with different diameters. An abnormal ion association between Ca2+ and Cl- in the CNTs was observed, showing that confinement enhances the hydration capacity of Ca2+ while reducing the hydration capacity of Cl-.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Marie-Claire Bellissent-Funel
Summary: This paper aims to analyze selected examples of confined water's structure and dynamics based on temperature. Examples are presented to illustrate the interactions between water molecules and model systems with hydrophilic/hydrophobic interactions or both, as well as biological macromolecules. The static and transport properties of confined water are compared to those of bulk water.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Qinsi Xiong, One-Sun Lee, Chad A. Mirkin, George Schatz
Summary: This study reveals the mechanism of DNA condensation and decondensation under 80% ethanol and pure water conditions through molecular dynamics simulations. The results show that ethanol enhances the electrostatic interactions between DNA, making condensation more favorable under 80% ethanol. Moreover, the condensed DNA adopts different conformations in pure water and 80% ethanol, indicating that the higher-order transition does not affect its conformational preferences. A nucleosome-like supercoiled model is proposed for the condensed DNA state, which matches the experimentally measured DNA bond length. Overall, this study provides an atomistic understanding of ethanol-induced condensation and water-induced decondensation, and offers new strategies for interpreting experimental studies of DNA condensation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Farzad Khorrami, Mohammad H. Kowsari
Summary: This research uses molecular dynamics simulations to study the behavior of ionic liquids confined in nanopores. The results reveal heterogeneous local structures and dynamics, with significant differences depending on the position of the ions relative to the pore walls. The interaction between the ionic liquid and different wall materials, such as rutile and graphite, also affects the behavior of the confined system.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Applied
Hassan Khoder, Jean-Marc Zanotti, Jacques Ollivier, Xavier Le Goff, Renaud Podor, Diane Rebiscoul
Summary: In this study, silica microfibers embedded in alumina membrane were used to investigate the anisotropy of water dynamics at a picosecond timescale. The optimal preparation conditions for obtaining longitudinal silica mesopores orientation were studied, and the impact of ethanol content and aspiration pressure on mesopore orientation and filling was characterized. The dynamics of water molecules in parallel and perpendicular directions were measured using quasi-elastic neutron scattering, revealing anisotropic behavior with a larger perpendicular diffusion coefficient compared to the parallel direction.
MICROPOROUS AND MESOPOROUS MATERIALS
(2023)
Article
Physics, Multidisciplinary
Rong Qiu, Qiyu Zeng, Han Wang, Dongdong Kang, Xiaoxiang Yu, Jiayu Dai
Summary: Superionic ices play a crucial role in the thermal evolution of icy planets. This study investigates the thermal conductivity of ice-VII and superionic ice-VII '' using the deep potential molecular dynamics approach, and reveals the non-monotonic trend of thermal conductivity with temperature. The results show that proton diffusion and vibrational energy peaks contribute significantly to heat convection and heat conduction, respectively.
CHINESE PHYSICS LETTERS
(2023)
Article
Chemistry, Applied
Yunxiao Xie, Mengjiao Ruan, Jie Zhang, Maria Kibtia, Yan Li, Bin Li, Yangyang Zhang, Shilin Liu
Summary: The study demonstrated the development of stable water-in-water (W/W) emulsion systems using cellulose nanocrystals (CNC) as an emulsifier at low concentrations. The stability of the emulsions was influenced by environmental factors such as ionic strength and pH. The W/W Pickering emulsions have potential applications in protecting the activity of probiotic bacteria and investigating the behavior of cells.
FOOD HYDROCOLLOIDS
(2023)
Article
Chemistry, Multidisciplinary
Zhu-Jun Wang, Zhihua Liang, Xiao Kong, Xiaowen Zhang, Ruixi Qiao, Jinhuan Wang, Shuai Zhang, Zhiqun Zhang, Chaowu Xue, Guoliang Cui, Zhihong Zhang, Dingxin Zou, Zhi Liu, Qunyang Li, Wenya Wei, Xu Zhou, Zhilie Tang, Dapeng Yu, Enge Wang, Kaihui Liu, Feng Ding, Xiaozhi Xu
Summary: This study investigates the etching and growth of graphene in a two-dimensional confined space and reveals that the active bottom graphene layer can feed the growth of the top graphene layer with high efficiency, providing important insights for the design of high-efficiency catalysts.
Article
Multidisciplinary Sciences
Mailis Lounasvuori, Yangyunli Sun, Tyler S. Mathis, Ljiljana Puskar, Ulrich Schade, De-En Jiang, Yury Gogotsi, Tristan Petit
Summary: This study investigates the hydration structure of protons intercalated in Ti3C2Tx MXene layers and finds that it differs from protons in bulk water. This finding has important implications for characterizing chemical species in energy storage and conversion applications.
NATURE COMMUNICATIONS
(2023)
Article
Polymer Science
Andrey Milchev, Sergei A. Egorov, Kurt Binder
Summary: Lyotropic solutions containing two types of semiflexible macromolecules in spherical confinement were studied through molecular dynamics simulations and density functional theory. In dilute solutions, the main effect of the surfaces is to perturb the random orientation of the end-to-end vectors of the stiff chains. In more concentrated systems, there is an additional observation of a thin layer of wall-attached stiff chains.
Article
Chemistry, Physical
Shubo Fei, Wei-Lun Hsu, Jean-Jacques Delaunay, Hirofumi Daiguji
Summary: Molecular dynamics simulations were conducted to analyze the kinetic properties of water molecules confined in MIL-101(Cr) metal-organic frameworks at 298.15 K under different vapor pressures. The terahertz frequency-domain spectra (THz-FDS) of water revealed that the dominant motions of water molecules in MIL-101(Cr) can be categorized into three types: low-frequency translational motion, medium-frequency vibrational motion, and high-frequency vibrational motion. The interactions between different types of water molecules affect the THz-FDS, and the self-diffusion coefficient and velocity auto-correlation function were calculated to clarify the adsorption state of the water confined in MIL-101(Cr).
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Multidisciplinary Sciences
Xiaoliang Wang, Lilin He, Jacob Sumner, Shuo Qian, Qiu Zhang, Hugh O'Neill, Yimin Mao, Chengxia Chen, Abdullah M. Al-Enizi, Ayman Nafady, Shengqian Ma
Summary: Immobilization of biomolecules into porous materials can improve their stability and ease of reuse. Metal-Organic Frameworks (MOFs) are promising for immobilizing large biomolecules, but their spatial arrangement within the pores is still not fully understood. In this study, researchers used in situ small-angle neutron scattering (SANS) to investigate the spatial arrangement of green fluorescent protein in a mesoporous MOF, revealing that protein molecules form assemblies through adsorbate-adsorbate interactions across pore apertures. This finding provides a crucial foundation for understanding protein structural basics in the confinement environment of MOFs.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Antonio Tinti, Gaia Camisasca, Alberto Giacomello
Summary: The study discusses the main structural and dynamical features of water confined in model Lennard-Jones nanopores with tunable hydrophobicity and finite length, investigating the influence of parameters such as wall hydrophobicity, temperature, and pore size on the water behavior. The simulation results confirm the existence of a core domain in confined water, where structural features are bulk-like even in extreme confinement, while dynamical properties depend non-trivially on pore size and hydrophobicity.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Daria Maltseva, Ragnheidur Gudbrandsdottir, Goenuel Kizilsavas, Dominik Horinek, Grazia Gonella
Summary: The study investigates the behavior of the LK alpha 14 peptide in water/ethanol mixtures using a combination of experimental techniques and molecular dynamics simulations. It is found that ethanol significantly impacts both the conformation and location of the peptide. At low ethanol content, the peptide tends to reside at the air-solution interface, while at higher ethanol content, it adopts a stable alpha-helical conformation in the bulk solution.