Article
Multidisciplinary Sciences
Bo Lin, Jian Jiang, Xiao Cheng Zeng, Lei Li
Summary: Understanding the phase behavior of nanoconfined water films is important in various fields. This study developed a machine-learning force field to determine the phase diagram of monolayer water/ice in nanoconfinement. Two new high-density ices were discovered, with unique hydrogen-bonding networks. The study also identified the stable region for the lowest-density monolayer ice at negative pressures.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Pablo M. Piaggi, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti, Roberto Car
Summary: The study investigates the phase equilibrium of water and different ice forms using machine learning models and density functional theory, predicting various properties and confirming the accuracy of the SCAN functional in predicting ice stability.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Ke Xu, Yanwen Lin, Tong Li, Yuequn Fu, Zhisen Zhang, Jianyang Wua
Summary: This study investigates the influence of guest molecule size and interaction strength with water molecule on the structural and mechanical stability of clathrate hydrates using classical molecular dynamics simulations. The results show that the lattice constant and mechanical properties of clathrate hydrates vary nonlinearly with increasing guest size or interaction strength. The findings provide critical insights into the properties that depend on guest size and interaction strength.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Christina M. Tonauer, Keishiro Yamashita, Leonardo del Rosso, Milva Celli, Thomas Loerting
Summary: Recently, the preparation of pure cubic ice without hexagonal stacking faults has been achieved. A calorimetric study on the transition from pure cubic ice to hexagonal ice has clarified the value of the enthalpy change and identified the transition temperature.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Naoki Noguchi, Yui Shiraishi, Maho Kageyama, Yuu Yokoi, Saki Kurohama, Natsuki Okada, Hidekazu Okamura
Summary: The pressure-induced amorphization of ice and clathrate hydrates with methane and ethane as guest molecules was investigated. The study used Raman and infrared spectroscopy to analyze the changes in structure. The results showed that methane hydrate underwent amorphization at 2-3.5 GPa, while ethane hydrate underwent amorphization at 4.0-5.5 GPa. This study contributes to a better understanding of the changes in local structure and dynamics of the guest molecules during amorphization.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Satoshi Takeya, Sanehiro Muromachi, Akio Yoneyama, Keiichi Hirano, Kazuyuki Hyodo, John A. Ripmeester
Summary: Methane hydrate in the superheated state can be stored for a long time, and by coating it with other hydrates, the need for a defect-free interface between different hydrates can be eliminated. This study found that liquid cyclopentane can keep gas hydrate crystals intact and convert the outer layer of methane hydrate into cyclopentane hydrate.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Yisi Liu, Ke Xu, Yihua Xu, Jinjie Liu, Jianyang Wu, Zhisen Zhang
Summary: In this study, a hierarchical topology ring (HTR) algorithm is introduced for efficient and accurate identification of cage structures in clathrate hydrates. The algorithm is optimized for large-scale systems and can uniquely identify topological isomers of cages and n x guest@cage structures.
NANOTECHNOLOGY REVIEWS
(2022)
Review
Chemistry, Multidisciplinary
Jyotirmoy Ghosh, Gaurav Vishwakarma, Rajnish Kumar, Thalappil Pradeep
Summary: Through multiple studies in a simulated interstellar environment, we have discovered several molecules' clathrate hydrates (CHs). These CHs play an important role in the chemical processes of the interstellar medium, contributing to the chemical evolution and formation of planetary systems as well as the origin of life.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Antoine Patt, Sylvain Picaud
Summary: This study used Monte Carlo simulations to investigate the competitive trapping of methane and ethane molecules into clathrate hydrates under Titan-like temperature conditions. The results show that ethane molecules can be trapped at lower pressures than methane, with a preference for the large cages of the clathrate lattice. Increasing pressure may lead to ethane molecules also occupying the small cages, potentially competing with methane molecules at high pressure.
ACS EARTH AND SPACE CHEMISTRY
(2021)
Article
Thermodynamics
R. K. Zhdanov, K. V. Gets, Yu. Yu. Bozhko, O. O. Subboting, V. R. Belosludov
Summary: In this study, we used molecular dynamics to investigate the nucleation and growth process of methane and propane gas hydrate from a homogeneous solution. Our aim was to understand the impact of hydrate seed on the growth rate and structure of the resulting hydrate in the presence of sea salt. We characterized the process by calculating the number of long-lived hydrogen bonds, the amount of hydrate and hydrate-like cavities, and the order parameter of intermolecular torsion angles. The results showed that the kinetics of hydrate formation were similar in pure water and seawater. However, a seed crystal of hydrate not only increased the growth rate, but also resulted in a structure closer to cubic structure II hydrate.
JOURNAL OF ENGINEERING THERMOPHYSICS
(2023)
Article
Thermodynamics
Sanehiro Muromachi, Kiyofumi Suzuki, Norio Tenma
Summary: This study reports phase equilibrium data for urea + methane + water and urea + carbon dioxide + water systems, and finds that urea can be used as a thermodynamic hydrate inhibitor in subsea methane hydrate systems. The inhibition effect of urea is slightly weaker than that of methanol, but it can reach applicable hydrate inhibition temperatures under specific conditions. Based on the present equilibrium data and seafloor conditions, urea can be used for methane gas production and hydrate-based carbon capture and storage systems.
FLUID PHASE EQUILIBRIA
(2023)
Article
Materials Science, Multidisciplinary
Neda Abdoshahi, Mohammad Dehghani, Andrei Ruban, Martin Friak, Mojmir Sob, Juergen Spitaler, David Holec
Summary: Diffusionless transformations allow access to metastable phases and enrich the materials design portfolio. This study comprehensively investigates the transformation energetics between ordered and disordered phases in the TiAl+Mo model alloy system. The results show that chemical disorder flattens the energy landscape but may introduce a small barrier, while ordered phases have barrier-less energetics. Additionally, it is found that Mo stabilizes the bcc phases, leading to a barrier-less transformation from hcp to bcc.
Article
Chemistry, Physical
Mohammad Reza Ghaani, Mario Bernardi, Niall J. English
Summary: This study elucidates the mechanism and kinetics of the phase transition from cubic ice to perfect hexagonal ice through molecular simulation, as well as reveals some characteristics of ice crystallization in solid/liquid systems.
MOLECULAR SIMULATION
(2021)
Article
Chemistry, Multidisciplinary
Qing Guo, Hao-Cheng Wang, Xiao-Yan Liu, Xiao-Tong Dong, Yi-Ning Li, Yi Yin, Peng Zhang
Summary: The energy content in natural gas hydrates is estimated to be double that of all other fossil fuels combined, but economical and safe extraction of this energy has been challenging. To address this, researchers investigated the vibrational spectra of gas hydrates with structure types II and H and proposed a method to break the hydrogen bonds using a terahertz laser. Experimental and theoretical analyses supported the effectiveness of this approach, which may enable rapid melting of clathrate ice and release of trapped gas molecules.
Article
Chemistry, Physical
Ki Hun Park, Dong Hyun Kim, Minjun Cha
Summary: In this study, the alcohol inclusion and interactions in binary clathrate hydrates were investigated. The results showed that the OH groups of alcohols can interact with the host framework via hydrogen bonding. The study also suggested the possibility of incorporating cyclic alcohols into the host framework.
CHEMICAL PHYSICS LETTERS
(2022)