Insights into the mechanical stability of tetrahydrofuran hydrates from experimental, machine learning, and molecular dynamics perspectives.

Natural gas hydrates (NGHs) hold immense potential as a future energy resource and for sustainable applications such as gas capture and storage. Due to the challenging formation conditions, however, their mechanical properties remain poorly understood. Herein, the mechanical characteristics of tetrahydrofuran (THF) hydrates, a proxy for methane hydrates, were investigated at different ice contents, strain rates, and temperatures using uniaxial compressive experiments.

Predicting mechanical properties of COhydrates: machine learning insights from molecular dynamics simulations.

Understanding the mechanical properties of COhydrate is crucial for its diverse sustainable applications such as COgeostorage and natural gas hydrate mining. In this work, classic molecular dynamics (MD) simulations are employed to explore the mechanical characteristics of COhydrate with varying occupancy rates and occupancy distributions of guest molecules. It is revealed that the mechanical properties, including maximum stress, critical strain, and Young's modulus, are not only affected by the cage occupancy rate in both large 56and small 5cages, but also by the distribution of guest molecules within the cages.

Thermal conductivity of fivefold twinned silicon-germanium heteronanowires.

The thermal transport properties of five-fold twinned (5FT) germanium-silicon (Ge-Si) heteronanowires (h-NWs) with varying cross-sectional areas, germanium (Ge) domain ratios and heterostructural patterns are investigated using homogeneous nonequilibrium molecular dynamics (HNEMD) simulations. The results demonstrate a distinctive behavior in the thermal conductivity () of 5FT-NWs, characterized by a "flipped" trend at a critical cross-sectional area. This behavior is attributed to the hydrodynamic phonon flow, arising from the normal three-phonon scattering process in the low-frequency region.

Electric field as a crystallization switch of heterogeneous ice formation.

Using molecular dynamics simulations, we investigated the effect of external electric field on ice formation with the present of a substrate surface. It turns out that the electric field can affect the ice formation on substrate surface by altering the dipole orientation of interfacial water molecules (IWs): a crossover from inhibiting to promoting ice formation with the increase of electric field strength. According to the influence of the electric field on ice formation, the electric field strength range of 0.

Isotope doping-induced crossover shift in the thermal conductivity of thin silicon nanowires.

Here, using homogeneous nonequilibrium molecular dynamics simulations, we report the thermal transport characteristics of thin Si nanowires (NWs) with varying size and isotope doping ratio. It is identified that crossover in the thermal conductivity () of both isotope doping-free and isotope doped Si-NWs appears at critical sizes, below whichis enlarged with decreasing size because the hydrodynamic phonon flow predominates, above which, due to the dominant phonon boundary scattering, opposite behavior is observed. With increasing isotope doping, however, the critical size in minimizing theis moved to small values because the phonon impurity scattering caused by isotope doping is critically involved.

Assembly of Graphene Platelets for Bioinspired, Stimuli-Responsive, Low Ice Adhesion Surfaces.

Design and fabrication of functional materials for anti-icing and deicing attract great attention from both the academic research and industry. Among them, the study of fish-scale-like materials has proved that enabling sequential rupture is an effective approach for weakening the intrinsic interface adhesion. Here, graphene platelets were utilized to construct fish-scale-like surfaces for easy ice detachment.

Atomistic Insights into the Droplet Size Evolution during Self-Microemulsification.

Microemulsions have been attracting great attention for their importance in various fields, including nanomaterial fabrication, food industry, drug delivery, and enhanced oil recovery. Atomistic insights into the self-microemulsifying process and the underlying mechanisms are crucial for the design and tuning of the size of microemulsion droplets toward applications. In this work, coarse-grained models were used to investigate the role that droplet sizes played in the preliminary self-microemulsifying process.

Stability, deformation and rupture of Janus oligomer enabled self-emulsifying water-in-oil microemulsion droplets.

Microemulsions exist widely in nature, daily life and industrial manufacturing processes, including petroleum production, food processing, drug delivery, new material fabrication, sewage treatment, etc. The mechanical properties of microemulsion droplets and a correlation to their molecular structures are of vital importance to those applications. Despite studies on their physicochemical determinants, there are lots of challenges of exploring the mechanical properties of microemulsions by experimental studies.

The effects of morphology and temperature on the tensile characteristics of carbon nitride nanothreads.

Very recently synthesized carbon nitride nanothreads (CNNTs) by compressing crystalline pyridine show outperform diamond nanothreads in chemical and physical properties. Here, using first-principles-based ReaxFF molecular dynamics (MD) simulations, a comprehensive investigation on the mechanical characteristics of seven experimentally synthesized CNNTs has been performed. All CNNTs exhibit unique tensile properties that change with molecular morphology, atomic arrangement and the distribution of nitrogen in the skeleton.