The mechanism for sublimation of NH(4)N(NO(2))(2) (ADN) has been investigated quantum-mechanically with generalized gradient approximation plane-wave density functional theory calculations; the solid surface is represented by a slab model and the periodic boundary conditions are applied. The calculated lattice constants for the bulk ADN, which were found to consist of NH(4)(+)[ON(O)NNO(2)](-) u...

BACKGROUND The decomposition of plant material in arid ecosystems is considered to be substantially controlled by water and N availability. The responses of litter decomposition to external N and water, however, remain controversial, and the interactive effects of supplementary N and water also have been largely unexamined. METHODOLOGY/PRINCIPAL FINDINGS A 3.5-year field experiment with suppl...

The CH3 + OH bimolecular reaction and the dissociation of methanol are studied theoretically at conditions relevant to combustion chemistry. Kinetics for the CH3 + OH barrierless association reaction and for the H + CH2OH and H + CH3O product channels are determined in the high-pressure limit using variable reaction coordinate transition state theory and multireference electronic structure calc...

Carbon nanospheres (CNSs) and multi-walled carbon nanotubes (MWCNTs) as nanoadditives were used to modify lithium hydroxide monohydrate for low temperature chemical heat storage application. The lithium hydroxide monohydrate particles were well dispersed on the nanoscale level, and the diameter of nanoparticles was about 20–30 nm in the case of the carbon nanospheres and 50–100 nm the case of t...

During the past year the activities of the Chemical Thermodynamics Data Center and the JANAF Thermochemical Tables project have been combined to obtain an extensive collection of thermodynamic information for many chemical species, including the elements. Currently available are extensive bibliographic collections and data files of heat capacity, enthalpy, vapor pressure, phase transitions, etc...

Recently, due to the escalating usage of non-renewable fossil fuels such as coal, natural gas and petroleum coke in electricity power generation, associated issues with pollution global warming, more attention is being paid finding alternative renewable fuel sources. Thermochemical hydrothermal conversion processes have been used produce biochar hydrochar, respectively, from waste biomass. Char...

Switchgrass (Panicum virgatum L.) is a warm season perennial grass with great potential as an energy crop in the USA. It is widely adapted to many regions of the country, produces large amounts of biomass, serves as a useful forage grass, and provides ecosystem services that benefit soil and water quality and wildlife. Biological and thermochemical technologies are being developed to convert he...