Modeling thermodynamic properties of propane or tetrahydrofuran mixed with carbon dioxide or methane in structure-II clathrate hydrates

A sound knowledge of thermodynamic properties of sII hydrates is of great importance to understand the stability of sII gas hydrates in petroleum pipelines and in natural settings. Here, we report direct molecular dynamics (MD) simulations of the thermal expansion coefficient, the compressibility, and the specific heat capacity of C<sub>3<...

Mechanical properties of bi- and poly-crystalline ice

A sound knowledge of fundamental mechanical properties of water ice is of crucial importance to address a wide range of applications in earth science, engineering, as well as ice sculpture and winter sports, such as ice skating, ice fishing, ice climbing, bobsleighs, and so on. Here, we report large-scale molecular dynamics (MD) simulations...

Data Curation for Preclinical and Clinical Multimodal Imaging Studies

Purpose: In biomedical research, imaging modalities help discover pathological mechanisms to develop and evaluate novel diagnostic and theranostic approaches. However, while standards for data storage in the clinical medical imaging field exist, data curation standards for biomedical research are yet to be established. This work aimed at...

Mechanical Response of Nanocrystalline Ice-Contained Methane Hydrates: Key Role of Water Ice

Water ice and gas hydrates can coexist in the permafrost and polar regions on Earth and in the universe. However, the role of ice in the mechanical response of ice-contained methane hydrates is still unclear. Here, we conduct direct million-atom molecular simulations of ice-contained polycrystalline methane hydrates and identify a crossover...

Behaviour of steel-reinforced concrete columns under combined torsion based on ABAQUS FEA

A computational model for studying the mechanical performance of steel-concrete columns under combined torsion is established via ABAQUS. The model is validated by experimental results. Through numerical simulations, the influence of the axial load ratio, torsion-bending ratio, concrete strength, steel ratio, longitudinal reinforcement ratio,...

Ion-Boosting the Charge Density and Piezoelectric Response of Ferroelectrets to Significantly High Levels

In contrast to molecular-dipole polymers, such as PVDF, ferroelectrets are a new class of flexible spatially heterogeneous piezoelectric polymers with closed or open voids that act as deformable macro-dipoles after charging. With a spectrum of manufacturing processes being developed to engineer the heterogeneous structures, ferroelectrets are...

Macro-dipoles in soft/hard expanded-polytetrafluoroethylene + fluoroethylenepropylene (ePTFE + FEP) fluoropolymer-film systems for high-output piezoelectric ferroelectret-transducer applications

Multi-layer ferroelectrets consisting of fluoroethylenepropylene (FEP) copolymer and open-porous expanded polytetrafluoroethylene (ePTFE) films exhibit stable internal electret charges, high piezoelectric coefficients and heat resistance, making them promising candidates for wearable sensors or nanogenerators in body-area networks. Here,...