氢笼占位对 sII 水合物机械特性和弹性各向异性的影响

IF 2.8 3区 工程技术 Q3 CHEMISTRY, PHYSICAL Fluid Phase Equilibria Pub Date : 2024-07-14 DOI:10.1016/j.fluid.2024.114172
Sahar Jafari Daghalian Sofla, Alejandro D. Rey, Phillip Servio
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引用次数: 0

摘要

在本研究中,我们采用第一原理方法研究了 sII 氢水合物随成分变化的力学性能和弹性各向异性。通过计算单位晶格的二阶弹性常数(SOECs)来评估弹性模量及其方向依赖性。弹性常数随笼子中氢成分的变化趋势不同,导致结构的结合强度、可压缩性、刚度和剪切特性也发生变化,这些变化分别通过泊松比、体积模量、杨氏模量和剪切模量来反映。研究发现,系统的各向异性会对弹性特性产生重大影响,这种各向异性源于笼的几何形状及其在晶格中的独特排列,并受到笼中氢占位增加的影响。对弹性各向异性的详细分析显示,材料的最强和最弱方向会随笼子中氢含量的变化而变化。泊松比捕捉到了晶体结构内各向异性的键合强度与晶格氢成分的关系,解释了在压缩力、拉力和剪切力方面存在最强和最弱方向的原因。综合来看,所建立的结构-性质-组成关系将有助于设计和优化用于储能的氢 sII 水合物。
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Impact of hydrogen cage occupancy on the mechanical properties and elastic anisotropies of sII hydrates

In this study, we investigate the composition-dependent mechanical properties and elastic anisotropies of sII hydrogen hydrates using first-principles method. The evaluation of the elastic moduli and their direction dependency is achieved by computing the second-order elastic constants (SOECs) of the unit lattice. The various trends of elastic constants with the hydrogen composition of the cages introduces variations in the bonding strength, compressibility, stiffness, and shear properties of the structure which are captured by the Poisson's ratio, bulk, Young, and shear moduli, respectively. Elastic properties were found to be significantly influenced by the system's anisotropy, arising from the geometry of the cages and their unique arrangement within the lattice being affected by the increase in the hydrogen occupancy of the cages. The detailed analysis of elastic anisotropies revealed shifts in the strongest and weakest directions of the material with varying the hydrogen content of the cages. The Poisson's ratio captures the anisotropic bonding strengths within the crystal structure with the hydrogen composition of the lattice, explaining the reason behind the existence of strongest and weakest directions in terms of compression, tension, and shear forces. Taken together the established structure-property-composition relations will be useful in the design and optimization of hydrogen sII hydrates for energy storage applications.

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来源期刊
Fluid Phase Equilibria
Fluid Phase Equilibria 工程技术-工程:化工
CiteScore
5.30
自引率
15.40%
发文量
223
审稿时长
53 days
期刊介绍: Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.
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