相关论文: Comprehensive Structural Characterization of Charg…
Water interactions with oxygen-deficient cerium dioxide (CeO$_2$) surfaces are central to hydrogen production and catalytic redox reactions, but the atomic-scale details of how defects influence adsorption and reactivity remain elusive.…
Imidazolium based porous cationic polymers were synthesized using an innovative and facile approach, which takes advantage of the Debus Radziszewski reaction to obtain meso- and microporous polymers following click chemistry principles. In…
Dye-sensitized solar cells (DSC), built upon organic/inorganic hybrid materials, are promising third generation solar cells, which attract wide attentions due to their low-cost, flexibility and environment-friendly properties. We review…
In this paper, a predictive constraint-aware control scheme is formulated within the Command Governor (CG) framework for localized hydration management of a proton exchange membrane (PEM) fuel cell system. First, a comprehensive nonlinear…
Gas electron multipliers (GEMs) with wire (WGEMs) or metal electrodes (MGEMs), which don't use any plastic insulators between electrodes are created. The chambers containing MGEMs (WGEMs) with pin-anodes are proposed as detectors for…
With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…
CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…
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…
Amphiphilic polymer co-networks (APCNs) provide a large toolbox for tuning coatings important for applications such as bio-interfaces. Therefore, we investigate the influence of network composition and environmental conditions on the…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
Atomically-thin molybdenum disulfide is emerging as a new nanomaterial with potential applications in the fields of electronic and photonics. Charge carrier dynamics plays an essential role in determining its electronic and optical…
The effect of humidity on the cooperative adsorption of CO2 from air on amine appended metal organic frameworks is studied both experimentally and theoretically. Breakthrough experiments show that at low relative humidities there is an…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
The dynamics of charge carriers in amorphous semiconductors fundamentally differ from those in crystalline semiconductors due to the lack of long-range order and the high defect density. Despite intensive technology-driven research…
Organic solar cells (OSCs) based on ADA-type (acceptor-donor-acceptor) non-fullerene acceptors (NFAs) exhibit improved power conversion efficiency (PCE) compared to the conventional fullerene-based analogues. The optoelectronic properties…
Using confocal microscopy we investigate the effect of attraction on the packing of polydisperse emulsions under gravity. We find that the distributions of neighbors, coordination number, and local packing fraction as a function of…