In this work, the hierarchical topology ring (HTR+) algorithm, an extension of the HTR algorithm, was developed for identifying gas hydrate types, cage structures, and grain boundaries (GBs) within polycrystalline structures. Utilizing molecular dynamics trajectories of polycrystalline hydrates, the accuracy of the HTR+ algorithm is validated in identifying sI, sII and sH hydrate types, hydrate grains, and GBs in multi-hydrate polycrystals, as well as clathrate cages at GBs. Additionally, during the hydrate nucleation and growth processes, clathrate cages, hydrate type, hydrate grains and ice structures are accurately recognized. Significantly, this algorithm demonstrates high efficiency, particularly for large hydrate systems. HTR+ algorithm emerges a powerful tool for identifying micro/mesoscopic structures of gas hydrates, enabling an in-depth understanding of the formation mechanisms and properties of gas hydrates.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1088/1361-648X/ad52df | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Temperature-Controlled Gas Hydrate Nucleation in the Heterogeneous Environment.
J Phys Chem Lett
January 2025
Laoshan Laboratory, Qingdao 266237, China.
Nucleation of multicomponent systems is a pervasive phenomenon in nature and is pertinent to a diverse array of scientific and industrial challenges. The nucleation mechanisms of immiscible multicomponent systems remain unclear. Here, gas hydrate is employed as a model system to study the nucleation of multicomponent systems.
View Article and Find Full Text PDFUnderstanding the Kinetics of CO Hydrate Formation in Dry Water for Carbon Capture and Storage: X-ray Diffraction and In Situ Raman Studies.
ACS Appl Mater Interfaces
January 2025
Department of Chemical and Biomolecular Engineering, National University of Singapore, Singapore 117580, Singapore.
Hydrate-based carbon capture and storage (HBCS) is a sustainable and promising approach to combating global warming by utilizing water, which is a ubiquitous resource. Here, we report a comprehensive study of CO hydrate formation in dry water (DW), a water-in-air dispersion confined in silica particles, for improving the kinetics of hydrate growth. Utilizing a combination of a home-built high-pressure reactor, in situ Raman spectroscopy, and powder X-ray diffraction (PXRD), we elucidate the crystal structure, growth dynamics, and morphology of CO hydrates formed in DW, with and without the kinetic hydrate promoter, l-tryptophan.
View Article and Find Full Text PDFBiodegradable Tenebrio molitor antifreeze protein modified kinetic hydrate inhibitor: Insights into molecular interactions and structural flexibility.
J Chem Phys
January 2025
Laboratory of Theoretical Biophysics, School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China.
The formation of natural gas hydrates presents significant economic and safety challenges to the petroleum and gas industry, necessitating the development of effective prevention strategies. This study investigates an environmentally sustainable Tenebrio molitor antifreeze protein (TmAFP) modified to be a potential kinetic hydrate inhibitor. The aim of this study was to enhance the inhibitory activity of TmAFP by systematically substituting threonine (Thr) residues with glycine (Gly), alanine (Ala), or serine (Ser) at positions 29, 39, and 53.
View Article and Find Full Text PDFTiCT MXene Composite with Much Improved Stability for Superior Humidity Sensors.
Langmuir
January 2025
Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, P.R. China.
MXenes have attracted tremendous attention in electromagnetic interference shielding, energy storage, and gas and humidity detections because of their ultralarge surface area and abundant functional groups. However, their poor stability against hydration and oxidation makes them challenging for long-term storage and applications. Herein, we proposed and demonstrated a TiCT MXene composite-based humidity sensor, of which the stability is pronouncedly enhanced by introducing an O adsorption competitor of extracted bentonite (EB).
View Article and Find Full Text PDFResearch and Performance Evaluation of Environmentally Friendly Shale Inhibitor TIL-NH for Shale Gas Horizontal Wells.
Molecules
December 2024
Changqing Down Hole Technology Company, CCDC, Xi'an 710000, China.
Wellbore instability caused by hydration during the development of shale gas reservoirs poses significant challenges to drilling engineering. In this study, a novel and environmentally friendly shale inhibitor, TIL-NH, was synthesized via free radical polymerization using 1-vinylimidazole and N-(2-bromoethyl)-1,3-propanediamine dihydrobromide as the main raw materials. The molecular structure of TIL-NH was characterized by infrared spectroscopy and nuclear magnetic resonance.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!