Related papers: Selective gas capture via kinetic trapping
Although numerous investigations reveal the gas physisorption characteristics of porous materials and a variety of theories have also established to describe gas physisorption during the past century, the essence of physisorption behavior…
We derive a mode-coupling theory for the slow dynamics of fluids confined in disordered porous media represented by spherical particles randomly placed in space. Its equations display the usual nonlinear structure met in this theoretical…
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…
The steadily increasing amount of atmospheric carbon dioxide (CO$_2$) is affecting the global climate system and threatening the long-term sustainability of Earth's ecosystem. In order to better understand the sources and sinks of CO$_2$,…
Selective adsorptive capture and separation of chemically inert Kr and Xe noble gases with very low ppmv concentrations in air and industrial off-gases constitute an important technological challenge. Here, using a synergistic combination…
Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…
We introduce a stochastic framework based on complex absorbing potentials (CAPs) to investigate exciton transport in large molecular aggregates. Within this approach, CAPs act as non-Hermitian reservoirs and sinks that enable effective…
This paper presents a new data-driven finite element framework that is applicable to a broad range of engineering simulation problems. In the data-driven approach, the conservation laws and boundary conditions are satisfied by means of the…
We have performed quantum chemical computational studies to determine carbon dioxide affinity to carbon compounds and minerals, which could be present in shales. These studies shed light on the microscopic mechanisms of the possible carbon…
Metal-organic frameworks (MOFs) are excellent candidates for water harvesting due to their tunable pore environments, which can be precisely engineered to capture and release water in arid conditions. Integrating artificial intelligence…
Rapid discovery and synthesis of new materials requires intelligent data acquisition strategies to navigate large design spaces. A popular strategy is Bayesian optimization, which aims to find candidates that maximize material properties;…
We calculate a collective number of thermodynamic quantities in a one-dimensional gas of hard elongated objects (such as needles) whose centers mobile on a line. Our formalism uses an approximation for the probabilities of contact between…
Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis of idealized structural models where real structure effects such as defects and disorder are absent. For covalent organic frameworks (COFs)…
Geological heterogeneities essentially affect the dynamics of a CO2 plume in subsurface environments. Previously we showed how the dynamics of a CO2 plume is influenced by the multi-scale stratal architecture in deep saline reservoirs. The…
The importance of co-adsorption for applications of porous materials in gas separation has motivated fundamental studies, which have initially focused on the comparison of the binding energies of different gas molecules in the pores (i.e.…
Carbon dioxide (CO2) storage reservoirs commonly exhibit sedimentary architecture that reflects fluvial deposition. The heterogeneity in petrophysical properties arising from this architecture influences the dynamics of injected CO2. We…
We develop a framework to describe collective buckling in metal-organic frameworks (MOFs). Starting from the microscopic structure of a single organic linker, we define a buckling coordinate governed by an effective double-well potential.…
The building climate industry and its influence on energy consumption have consequences on the environment due to the emission of greenhouse gasses. Improving the efficiency of this sector is essential to reduce the effect on climate…
The diverse combinations of novel building blocks offer a vast design space for hydrogen-boned frameworks (HOFs), rendering it a great promise for gas separation and purification. However, the underlying separation mechanism facilitated by…
A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…