First-Principles Elastic and Anisotropic Characteristics of Structure-H Gas Hydrate under Pressure

Evaluating gas hydrates properties contributes valuably to their large-scale management and utilization in fundamental science applications. Noteworthy, structure-H (sH) hydrate lacks a comprehensive characterization of its structural, mechanical, anisotropic properties. Anisotropic pressure dependent are crucial for hydrates’ detection recovery studies. The objective this work is the determination pressure-dependent elastic constants mechanical direction-dependent moduli sH as function guest composition. First-principles DFT computations used evaluate properties, anisotropy, angular different under pressure. Some increase more significantly with than others. This introduces variations hydrate’s incompressibility, shear resistance, anisotropy. Young’s modulus modulus. anisotropy characterized using unit cell constants, factors, moduli. Structure-properties composition correlations established It found that compressing filled increases Differences atomic bonding across crystal’s planes can be expected structures. Taken together DFT-based structure–properties–composition relations provide novel significant material physics results technological