Related papers: Nitrogen backbone oligomers
We study numerically nonlinear dynamics of several types of molecular systems composed of hydrogen-bonded chains placed inside carbon nanotubes with open edges. We demonstrate that carbon nanotubes provide a stabilization mechanism for…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
Dehydrogenation of alkanes is of increasing importance in fulfilling global demand for olefins and offers a potential source of carbon-neutral hydrogen as a co-product. Currently commercial dehydrogenation processes occur at…
The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…
Reaction network of fluorine-18, oxygen-15 and nitrogen-15 is considered for its temperature dependent energy output. The main reactions for generation and annihilation of oxygen and fluorine are coupled in the reaction equations while…
High temeperature (900-1000\degree C) low pressure (<< 1 atm) pyrolysis of propane yields a pyrocarbon deposit, but also mainly hydrogen and hydrocarbons from methane to polyaromatics. 30 reaction products were exeperimentally quantified at…
High-temperature and high-pressure experiments were conducted on columbite-type ZnNb2O6, reaching temperatures up to 873 K at ambient pressure and pressures up to 30 GPa at ambient temperature, respectively. Through systematic analysis…
It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component…
Energy generation and storage are at the center of modern civilization. Energetic materials constitute quite a large class of compounds with a high amount of stored chemical energy that can be released. We hereby use a combination of…
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…
According to the theoretical predictions, insulating molecular hydrogen dissociates and transforms to an atomic metal at pressures P~370-500 GPa. In another scenario, the metallization first occurs in the 250-500 GPa pressure range in…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
An order parameter with broken polarization symmetry is proposed for the pressure-induced molecular dissociation transitions in nitrogen. The experimental dissociative transition pressure dependence of the calculated order parameter is well…
In order to study the relation between backbone and side chain ordering in proteins, we have performed multicanonical simulations of deka-peptide chains with various side groups. Glu10, Gln10, Asp10, Asn10, and Lys10 were selected to cover…
We observe magnetic trapping of atomic nitrogen (14^N) and cotrapping of ground state imidogen (14^NH, X-triplet-Sigma-). Both are loaded directly from a room temperature beam via buffer gas cooling. We trap approximately 1 * 10^11 14^N…
The flourishing rare earth superhydrides are a class of recently discovered materials that possess near-room-temperature superconductivity at high pressures, opening a new era of superconductivity research at high pressures. Among these…
To reduce the emission of greenhouse gases by the steel industry, particularly for ironmaking, the production of DRI (Direct Reduced Iron) using hydrogen as the reducing gas instead of carbon monoxide is being considered. In this context,…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
This paper reports on the one-pot synthesis of main-chain imidazolium-containing polymers, some of which show unusually high thermal stability. The imidazolium polymers were obtained by modified Debus-Radziszewski reactions for the chain…
Zirconium nitride (ZrN) is a refractory material with good mechanical and thermal properties. It is therefore a good candidate for hard surface treatment at high temperature. In this work, we report the growth and characterization of ZrN by…