We performed path-integral molecular dynamics (PIMD) simulations in the NVT ensemble to investigate quantum solvation of Li2+ He nanoclusters at a low temperature 2 K. The interaction potentials were modeled using sum-of-potentials approach, incorporating automated learning ab initio-based models up three-body terms. Additionally, semiclassical quadratic Feynman-Hibbs approach was applied incorporate effects into classical computations effectively, enabling study HeNLi2+ complexes with 50...

Energetics and structural properties of selected type size He@hydrate frameworks, e.g., from regular structured ice channels to clathrate-like cages, are presented first-principles quantum chemistry methods. The scarcity information on He@hydrates makes such complexes challenging targets, while their computational study entails an interesting arduous task. Some them have been synthesized in the laboratory, which motivates further investigations stability. Hence, main focus is examine...

We performed first-principles computations to investigate guest–host/host–host effects on the encapsulation of CO2 molecule in sII clathrate hydrates from finite-size clusters up periodic 3D crystal lattice systems. Structural and energetic properties were first computed for individual first-neighbors clathrate-like cages, where highly accurate ab initio quantum chemical methods are available nowadays, allowing this way assessment density functional (DFT) theoretical approaches employed. The...

The dynamics of the formation a specific clathrate hydrate as well its thermodynamic transitions depend on interactions between trapped molecules and host water lattice. molecular-level understanding different underlying processes benefits not only description properties system, but also allows development multiple technological applications such gas storage, separation, energy transport, etc. In this work we investigate stability periodic crystalline structures, He@sI He@sII hydrates by...

We have assessed the performance and accuracy of different wavefunction-based electronic structure methods, such as DFMP2 domain-based local pair-natural orbital (DLPNO-CCSD(T)), well a variety density functional theory (DFT) approaches on He@(H2O)N cage systems. selected representative clathrate-like structures corresponding to building blocks present in each sI, sII sH natural gas clathrate hydrates, we carefully studied interaction between He atom with their individual cages. reported...

One of the several possibilities offered by interesting clathrate hydrates is opportunity to encapsulate atoms or molecules, in such a way that more efficient storage materials could be explored new molecules otherwise do not exist created. These types applications are receiving growing attention from technologists and chemists, given future positive implications they entail. In this context, we investigated multiple cage occupancy helium hydrates, establish stable novel hydrate structures...

In the realm of solid water hydrostructures, helium atoms have a tendency to occupy interstitial spaces formed within crystal lattice ice structures. The primary objective this study is examine stability various crystals when influenced by presence He atoms. Presenting first attempt at detailed computational description whole energy components (guest–water, water–water, guest–guest) in complete unit cells contributes enhancing knowledge available about these relatively unexplored...

Clathrate hydrates have the ability to encapsulate atoms and molecules within their cavities, thus they could be potentially large storage capacity materials. The present work studies multiple cage occupancy effects in recently discovered He@sII crystal. On basis of previous theoretical experimental findings, stability He