paper2026
Structure Selectivity of Mixed Gas Hydrates
A new paper from our group has been published. In this paper, we discuss crystal structure selection rules for mixed gas hydrates using extended van der Waals–Platteeuw (vdWP) theory. First, we propose an empirical rule that mechanically unstable structures of empty host lattices can be excluded using the vertex order parameter (VOP). Next, we examine how guest species and mixing ratio affect the crystal structure, and show that a trace second component can induce a phase transition, enabling exploration of new stable and metastable phases.
Statistical mechanical theory and computational study on thermodynamic stability of clathrate hydrates
A new paper from our group has been published. Clathrate hydrates are non-stoichiometric inclusion compounds with critical relevance to energy resources and CO2 sequestration, formed by guest molecules encapsulated in water cages. This perspective overviews the synergistic progress achieved through statistical mechanics and molecular simulation with intermolecular potential models in three key areas: thermodynamic stability, structural polymorphism, and dynamic processes. Theoretical estimation of its stability, originated from the van der Waals and Platteeuw theory, has been greatly improved by revisions accounting for constant pressure conditions, multiple occupancy, and host–guest coupling, enabling accurate prediction of multi-phase coexistence.