4.7 Article

Revealing the growth mechanism of sH hydrate by molecular simulations

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Engineering, Environmental

Molecular behavior of CO2 hydrate growth in the presence of dissolvable ionic organics

Yi Lu et al.

Summary: Hydration-based techniques involving ions and organics show that hydrate growth rate in solutions with methylene blue molecules may not accelerate with increasing subcooling, and unexpected amorphous cage clusters can disturb solute agglomeration. The exclusion of methylene blue molecules during hydrate growth, replaced by CO2, involves chloride ions participating in cage building with water molecules' oxygen atoms, indicating an interaction between methylene blue and hydrate cages. These findings contribute to understanding hydrate formation in systems with ion-containing organics and improving kinetics-dependent processes in separation applications.

CHEMICAL ENGINEERING JOURNAL (2022)

Review Energy & Fuels

Multiscale storage and transport modeling in unconventional shale gas: A review

Clement Afagwu et al.

Summary: Several studies have shown that quartz pores contribute more to the free gas in shale, while clay minerals play a significant role in adsorbing gas storage capacity, especially in rocks with low total organic content.

JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2022)

Article Chemistry, Multidisciplinary

Crystal Growth of Structure-H Hydrate with Water-Soluble Large Molecule Guest Compound: 1-Methylpiperidine as a Case Study

Riku Matsuura et al.

Summary: This study presents visual observations of the formation and growth of structure-H hydrate formed with methane and 1-methylpiperidine (MPD). The crystal growth dynamics were categorized into two types depending on the subcooling temperature, showing changes in crystal shape and size with different subcooling conditions. The implications of crystal morphology on suitable conditions for industrial utilization of this hydrate for gas capture applications are discussed.

CRYSTAL GROWTH & DESIGN (2021)

Article Engineering, Environmental

Molecular Dynamics Simulation Studies of Gas Hydrate Growth with Impingement

Yang Liu et al.

Summary: This study investigates methane hydrate growth with impingement using molecular dynamics simulation, revealing unique features like dislocation, two-occupied hydrate cages, and fast methane diffusion. The findings show that methane molecules can hop between different hydrate cages and exhibit a faster diffusion rate when gas bubbles are present.

CHEMICAL ENGINEERING JOURNAL (2021)

Article Chemistry, Physical

Characterization of the Clathrate Hydrate Formed with Fluoromethane and Pinacolone: The Thermodynamic Stability and Volumetric Behavior of the Structure H Binary Hydrate

Yuri Kondo et al.

Summary: Experimental and computational studies were conducted to investigate the interaction between fluoromethane and pinacolone with water to form hydrates, showing that the addition of pinacolone molecules can lead to the formation of the sH phase and lower the equilibrium hydrate formation pressure. The molecular dynamics simulations revealed weak hydrogen bonding between pinacolone molecules and water in the cages within the HFC-41 phase, with oblate HFC-41 molecules showing a strong orientational preference towards the equatorial planes of the cages.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Article Chemistry, Physical

Kinetic studies of structure-H hydrate using a Langmuir adsorption model: Effects of methyl cyclohexane and methyl cyclopentane as large-molecule guest substances on methane hydrate

Masoumeh Seyfi Mazraeno et al.

Summary: This study investigates the kinetics of structure-H hydrate formation in the presence of large molecule guest substances Methyl cyclohexane (MCH) and Methyl cyclopentane (MCP), as well as methane as a help gas. It was found that MCH has a greater impact on gas/water interfacial tension and the rate of sI hydrate formation, while MCP is more effective in influencing the rate of sH hydrate formation.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

Hydrogen storage in sH binary hydrate: Insights from molecular dynamics simulation

Yanhong Wang et al.

Summary: The study found that the storage capacity of hydrogen hydrates is mainly affected by temperature, and both simultaneous and induced formation processes can affect the storage capacity.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

Article Engineering, Environmental

Molecular mechanisms by which tetrahydrofuran affects CO2 hydrate Growth: Implications for carbon storage

Anh Phan et al.

Summary: Gas hydrates have recently shown potential applications for greenhouse gas capture and storage. This study investigates the impact of tetrahydrofuran (THF) on the kinetics of CO2 hydrate growth/dissociation and storage capacity. The simulations confirm that THF reduces CO2 storage capacity due to its preferred occupancy in hydrate cages.

CHEMICAL ENGINEERING JOURNAL (2021)

Review Energy & Fuels

Hydrate Risk Management in Gas Transmission Lines

Zachary M. Aman

Summary: In the 20th century, research focused on measuring and predicting the hydrate phase boundary, while the 21st century has seen a shift towards identifying and managing hydrate blockage risks through predictive models and novel, environmentally compatible inhibitors.

ENERGY & FUELS (2021)

Article Energy & Fuels

Molecular dynamics simulation of the effect of wax molecules on methane hydrate formation

Qingyun Liao et al.

Summary: This study used molecular dynamics simulations to investigate the impact of wax molecules on methane hydrate formation. The results show that different types and quantities of wax molecules have varying effects on hydrate growth. The addition of wax molecules may promote gas bubble formation and subsequently inhibit hydrate growth.
Article Chemistry, Multidisciplinary

Promotion mechanism for the growth of CO2 hydrate with urea using molecular dynamics simulations

Po-Wei Wang et al.

Summary: Urea is revealed as a kinetic promoter for the growth of CO2 hydrates, playing a key role in increasing mass transport of CO2 and catalyzing cage formation at the solid-liquid interface according to molecular dynamics simulations.

CHEMICAL COMMUNICATIONS (2021)

Article Chemistry, Physical

Does Confinement Enable Methane Hydrate Growth at Low Pressures? Insights from Molecular Dynamics Simulations

Kai Bin Yu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Article Energy & Fuels

Revealing the Growth of H2 + THF Binary Hydrate through Molecular Simulations

Huiquan Tian et al.

ENERGY & FUELS (2020)

Review Engineering, Chemical

The status of exploitation techniques of natural gas hydrate

Lei Yang et al.

CHINESE JOURNAL OF CHEMICAL ENGINEERING (2019)

Article Chemistry, Multidisciplinary

Diversity in Crystal Growth Dynamics and Crystal Morphology of Structure-H Hydrate

Riku Matsuura et al.

CRYSTAL GROWTH & DESIGN (2019)

Article Chemistry, Physical

Molecular Insight into the Growth of Hydrogen and Methane Binary Hydrates

Zhengcai Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Chemistry, Physical

1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations

Leela S. Dodda et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2017)

Article Biochemistry & Molecular Biology

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

Leela S. Dodda et al.

NUCLEIC ACIDS RESEARCH (2017)

Article Chemistry, Physical

Overview: Nucleation of clathrate hydrates

Pramod Warrier et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Mechanism of Slow Crystal Growth of Tetrahydrofuran Clathrate Hydrate

Takuma Yagasaki et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Chemistry, Physical

Communication: Structural interconversions between principal clathrate hydrate structures

Shuai Liang et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Molecular Dynamics Study on the Growth Mechanism of Methane plus Tetrahydrofuran Mixed Hydrates

Jyun-Yi Wu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

Article Energy & Fuels

Hydrogen storage in clathrate hydrates: Current state of the art and future directions

Hari Prakash Veluswamy et al.

APPLIED ENERGY (2014)

Article Chemistry, Physical

Can Guest Occupancy in Binary Clathrate Hydrates Be Tuned through Control of the Growth Temperature?

Bin Song et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Article Chemistry, Multidisciplinary

Multiple guest occupancy in clathrate hydrates and its significance in hydrogen storage

Dong-Yeun Koh et al.

CHEMICAL COMMUNICATIONS (2013)

Article Chemistry, Physical

Water proton configurations in structures I, II, and H clathrate hydrate unit cells

Fumihito Takeuchi et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Structure H (sH) Clathrate Hydrate with New Large Molecule Guest Substances

Yusuke Jin et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

News Item Multidisciplinary Sciences

Oil boom raises burning issues

Jeff Tollefson

NATURE (2013)

Editorial Material Multidisciplinary Sciences

Forecasting long-term gas production from shale

Luis Cueto-Felgueroso et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)

Article Chemistry, Physical

Molecular Dynamics Study on the Growth of Structure I Methane Hydrate in Aqueous Solution of Sodium Chloride

Yen-Tien Tung et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2012)

Article Chemistry, Physical

A flexible model for water based on TIP4P/2005

Miguel A. Gonzalez et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Growth of Structure I Carbon Dioxide Hydrate from Molecular Dynamics Simulations

Yen-Tien Tung et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Article Chemistry, Physical

Water-Soluble Structure H Clathrate Hydrate Formers

Woongchul Shin et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Review Chemistry, Applied

Fundamentals and Applications of Gas Hydrates

Carolyn A. Koh et al.

ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 2 (2011)

Article Chemistry, Physical

Explorations of gas hydrate crystal growth by molecular simulations

Shuai Liang et al.

CHEMICAL PHYSICS LETTERS (2010)

Article Chemistry, Physical

Thermodynamic and Molecular-Scale Analysis of New Systems of Water-Soluble Hydrate Formers + CH4

Jong-Won Lee et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Chemistry, Physical

The Growth of Structure I Methane Hydrate from Molecular Dynamics Simulations

Yen-Tien Tung et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Chemistry, Physical

Properties of the clathrates of hydrogen and developments in their applicability for hydrogen storage

Timothy A. Strobel et al.

CHEMICAL PHYSICS LETTERS (2009)

Article Thermodynamics

Phase Equilibrium Measurements of Structure sH Hydrogen Clathrate Hydrates with Various Promoters

Ana Rita C. Duarte et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2009)

Article Chemistry, Physical

Why can water cages adsorb aqueous methane? A potential of mean force calculation on hydrate nucleation mechanisms

Guang-Jun Guo et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation

Berk Hess et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Review Chemistry, Multidisciplinary

Hydrogen storage in molecular clathrates

Viktor V. Struzhkin et al.

CHEMICAL REVIEWS (2007)

Article Chemistry, Multidisciplinary

Unusual crystalline and polycrystalline structures in methane hydrates

Jenel Vatamanu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Article Chemistry, Physical

A general purpose model for the condensed phases of water: TIP4P/2005

JLF Abascal et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Multidisciplinary Sciences

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

WL Jorgensen et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

Review Chemistry, Multidisciplinary

Gas hydrates: A cleaner source of energy and opportunity for innovative technologies

P Englezos et al.

KOREAN JOURNAL OF CHEMICAL ENGINEERING (2005)

Article Multidisciplinary Sciences

Hydrogen storage in molecular compounds

WL Mao et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)

Review Multidisciplinary Sciences

Fundamental principles and applications of natural gas hydrates

ED Sloan

NATURE (2003)

Article Multidisciplinary Sciences

Hydrogen clusters in clathrate hydrate

WL Mao et al.

SCIENCE (2002)