Molecular Dynamic Simulations of Clathrate Hydrate Structures I: Lattice Constant and Thermal Expansion

Heidaryan, Ehsan; Filho, Pedro de Alcântara Pessôa; Fuentes, María Dolores Robustillo

doi:10.1007/s10909-022-02725-9

Cited by 11 publications

(1 citation statement)

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“…The temperature dependence of the lattice constant and the thermal expansion coefficient were determined. At higher temperatures, the most relevant case for practical applications of hydrates is as an energy source or CO 2 sequestration medium; there is consistency between the lattice constants and the isobaric thermal expansion coefficients obtained from MD simulations [100]. Through analyzing sites of intersection, researchers were able to find new, precise quadruple points.…”

Section: Gas Hydrate-based Technology For Separation Of Comentioning

confidence: 99%

RETRACTED: Gas Hydrate-Based CO2 Capture: A Journey from Batch to Continuous

Rehman

Lal

2022

Energies

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Future carbon dioxide capture and storage (CCS) will be impacted by the new scenario in which the energy supply rapidly shifts from oil-based to natural gas-based means, but this shift also presents an opportunity to utilize natural gas hydrates (NGHs). This review discusses the present state of CCS research and development, the advantages of the various approaches, and the barriers to commercialization that exist today. It also provides an evaluation of certain practical small- and large-scale CCS applications. The high initial investment, as well as ongoing maintenance costs, plague today’s commercially accessible CO2 capture technologies, including absorption, adsorption, membranes, and cryogenic separation. Gas hydrate-based capture has the potential to become the dominant method for CO2 separation because of the high recovery rates and purity it provides. Hydrate-based technologies, including CO2 capture, CO2 separation, and transportation, can also be used to reduce greenhouse gas emissions and have excellent application potential. Despite this, the potential of technology based on gas hydrates to help reduce the effects of climate change in the future has received little attention. This study discusses cosmopolitan energy provision and environmental challenges and conversions, and the role of gas hydrates in the carbon cycle. This paper summarizes the state-of-the-art developments in hydrate-based reactors, thereby providing a perspective on the roles of NGHs in the future energy supply and climate change mitigation. In all these areas, we focus on identifying future CCS challenges and the technological development risk in gas hydrate-based systems, which should be highlighted in the next several decades.

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Section: Gas Hydrate-based Technology For Separation Of Comentioning

confidence: 99%

RETRACTED: Gas Hydrate-Based CO2 Capture: A Journey from Batch to Continuous

Rehman

Lal

2022

Energies

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Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study

Sharifi

Heidaryan

2022

J Mol Model

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In this study, the non-equilibrium molecular dynamics simulation (NEMD) has been used to evaluate the thermal properties, especially the recti cation of ultra-narrow edge-functionalized graphene with hydrogen atoms. The system's small width equals 4.91 Å (equivalent to two hexagonal rings). The dependence of the thermal recti cation on the mean temperature, hydrogen concentration, and temperature difference between the two baths was investigated. Results reveal that the thermal recti cation increases up to 100% at 550 K by increasing the mean temperature. Also, it is disclosed that hydrogen concentration plays a vibrant role in thermal recti cation. Furthermore, a thoroughgoing recti cation is obtained in the half fully hydrogenated system due to maximum phonon scattering at the interface. Furthermore, the effects of temperature difference of baths ΔT on thermal recti cation has been calculated. As a result, the thermal recti cation decreases even though the current heat increases with ΔT. Finally, the thermal resistance at the interface using a mismatching factor between the twophonon density of states (DOS) on both sides of the interface has been explained.

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