Molecular-scale thermally activated fractures in methane hydrates: a molecular dynamics study
نویسندگان
چکیده
منابع مشابه
Estimation of the Elastic Properties of Important Calcium Silicate Hydrates in Nano Scale - a Molecular Dynamics Approach
Approximately, 50 to 70 percent of hydration products in hydrated cement paste are polymorphisms of C-S-H gel. It is highly influential in the final properties of hardened cement paste. Distinguishing C-S-H nano-structure significantly leads to determine its macro scale ensemble properties. This paper is dealt with nano-scale modeling. To achieve this, the most important C-S-H compounds, with a...
متن کاملMolecular Dynamics Study on Structure-h Hydrates
The presence of structure H (sH) methane hydrate in natural environments, in addition to the well-known structure-I (sI) and II (sII) hydrates, has recently been documented. Methane in the presence of condensates (C5-C7) forms sH hydrate at lower pressure than the sI hydrate. Thus, the occurrence of sH methane hydrate is likely to have both beneficial and negative practical implications. On the...
متن کاملThermally driven molecular linear motors: a molecular dynamics study.
We conduct molecular dynamics simulations of a molecular linear motor consisting of coaxial carbon nanotubes with a long outer carbon nanotube confining and guiding the motion of an inner short, capsulelike nanotube. The simulations indicate that the motion of the capsule can be controlled by thermophoretic forces induced by thermal gradients. The simulations find large terminal velocities of 1...
متن کاملNucleation of Methane Hydrates at Moderate Subcooling by Molecular Dynamics Simulations
Methane hydrates are crystalline structures composed of cages of hydrogenbonded water molecules in which methane molecules are trapped. The nucleation mechanisms of crystallization are not fully resolved, as they cannot be accessed experimentally. For methane hydrates most of the reported simulations on the phenomena capture some of the basic elements of the full structure. In few reports, form...
متن کاملInvestigation of isomorph-invariance in liquid methane by molecular dynamics simulation
In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state points and investigated invariance of certain thermodynamic, structural, and dynamical properties....
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2019
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c9cp01337g