Related papers: Picturing the Gap Between the Performance and US-D…
As a result of the wide span of uncertainties and input variables considered in recent peer-reviewed studies on hydrogen supply chains, consensus and generalized insight are hard to derive. This work presents a meta-analysis model, building…
Deep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of saline aquifers is critical for modelling hydrogen storage. The…
Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…
The solidification behavior of liquid metal in a container under rapid cooling process is one of the major concerns to be analyzed. In order to analyze its fundamental behavior, a three- dimensional (3D) fluid dynamics simulation was…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…
Heterogeneous materials, crucial in various engineering applications, exhibit complex multiscale behavior, which challenges the effectiveness of traditional computational methods. In this work, we introduce the Micromechanics Transformer…
Subsurface porous rocks have the potential to store large volumes of hydrogen (H$_2$) required for transitioning towards a H$_2$-based energy future. Understanding the flow and trapping behavior of H$_2$ in subsurface storage systems, which…
Hydrogen-rich superhydrides are believed to be very promising high-T$_c$ superconductors, with experimentally observed critical temperatures near room temperature, as shown in recently discovered lanthanide superhydrides at very high…
In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm.…
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for…
Hyperbolic Metamaterials (HMMs) continue to be intriguing due to their applications in super resolution imaging and spontaneous emission control. One of the successful realizations of HMMs is a layered metal-dielectric film. Despite the…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
In two previous papers (Price & Monaghan 2004a,b) (papers I,II) we have described an algorithm for solving the equations of Magnetohydrodynamics (MHD) using the Smoothed Particle Hydrodynamics (SPH) method. The algorithm uses dissipative…
Understanding elementary mechanisms behind solid-state phase transformations and reactions is the key to optimizing desired functional properties of many technologically relevant materials. Recent advances in scanning transmission electron…
We have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH$_2$), including the pressure-volume equation of state, the cohesive energy and the enthalpy of formation from magnesium bulk…
The dissociation of a hydrogen molecule on MgO(001) films deposited on Mo(001) surface is investigated systematically using periodic density-functional theory method. The unusual adsorption behavior of heterolytic dissociative hydrogen…
A new model is presented to predict hydrogen-assisted fatigue. The model combines a phase field description of fracture and fatigue, stress-assisted hydrogen diffusion, and a toughness degradation formulation with cyclic and hydrogen…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…