相关论文: Selective gas capture via kinetic trapping
In this paper we combine two powerful computational techniques, well-tempered metadynamics and time lagged independent component analysis. The aim is to develop a new tool for studying rare events and exploring complex free energy…
The mitigation of climate change requires a fundamental transition of the energy system. Affordability, reliability and the reduction of greenhouse gas emissions constitute central but often conflicting targets for this energy transition.…
Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…
A detailed study of the absorbing molecular clouds towards the radio source PKS1413+135, at a redshift z=0.247, is reported. Physical conditions are derived for the molecular gas in the frame work of two models: a homogeneous multicomponent…
A new strategy for trapping quantum particles is presented, which behaves like an effective harmonic oscillator potential trap wherever is desired. The approach is based on harmonic contraction and expansion of the system around a fixed…
Numerous aqueous systems host elements in multiple redox states, with wide ranging implications such as their influence on the formation/dissolution of minerals, water toxicity, and nutrient cycling. To uncover governing mechanisms and…
Carbon sequestration is the process of capture and long-term storage of atmospheric carbon dioxide (CO2) with the aim to avoid dangerous climate change. In this paper, we propose a simple mathematical model (a coupled system of nonlinear…
The optical filaments found in many cooling flows in galaxy clusters consist of low density ($\sim 10^3 \pcc$) cool ($\sim 10^3$ K) gas surrounded by significant amounts of cosmic-ray and magnetic-field energy. Their spectra show…
According to a recent U.S. Greenhouse Gas Emissions Inventory (1), about 42% of 2008 CO$_2$ (a greenhouse gas) emissions in the US were from burning fossil fuels (especially coal) to generate electricity. The 2010 U.S. International Energy…
We present a general framework in which we can accurately describe the non-equilibrium dynamics of trapped atomic gases. This is achieved by deriving a single Fokker-Planck equation for the gas. In this way we are able to discuss not only…
There are limits of validity of classical constitutive laws such as Fourier and Navier-Stokes equations, phenomena beyond those limits have been experimentally found many decades ago. However, it is still not clear what theory would be…
We show that the self-assembly of a diverse collection of building blocks can be understood within a common physical framework. These building blocks, which form periodic honeycomb networks and nonperiodic variants thereof, range in size…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…
Today, fast-growing energy demands and fuel resource depletion are among the hottest concerning issues that treating our world. So, a huge need is felt to find efficient, affordable and eco-friendly energy storage and production systems.…
Low-carbon dispatchable power underpins a sustainable energy system, providing load balancing complementing wide-scale deployment of intermittent renewable power. In this new context, fossil fuel-fired power plants must be coupled with a…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
Building upon the classical chemo-mechanical theory of Larch{\'e} and Cahn for equilibrium, numerous studies have investigated the transport of species in solids, with or without trapping phenomena. In most applications -- such as the…
Both hydrogen and natural gas are challenging to economically store onboard vehicles as fuels, due to their low volumetric energy density at ambient conditions. One strategy to densify these gases is to pack the fuel tank with a porous…
Molecular dynamics simulations have been performed for CO2 capture and separation from CO2/N2/H2O gaseous mixtures in bilayer graphtriyne. The gas uptake capacity, permeability as well as selectivity of the layers were simulated based on an…
Carbon mitigation is one challenging issue that the world is facing. To tackle deleterious impacts of CO2, processes emerged, including chemisorption from amine based solvents, and more recently physisorption in porous solids. While CO2…