Related papers: Room temperature propylene dehydrogenation and lin…
Using density functional theory we examine the crystal structure and the finite-temperature thermodynamics of formation and dehydrogenation for the new quaternary hydride Li4BN3H10. Two recent studies based on X-ray and neutron diffraction…
We simulate the formation of $sp$ carbon chains (carbynes) by thermal decomposition of $sp^2$ carbon heated by a hot discharge plasma, by means of tight-binding molecular dynamics. We obtain and analyze the total quantity of carbynes and…
The adsorption of polydisperse ideal polymer chains is shown to be sensitive to the large N tail of the distribution of chains. If and only if the number of chains decays more slowly than exponentially then there is an adsorption transition…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
In this work, we studied the adsorption behavior of deposited Si atoms along with their diffusion and other dynamic processes on a Pb monolayer-covered Si(111) surface from 125-230 K using a variable-temperature scanning tunneling…
Cold ions in anisotropic harmonic potentials can form ion chains of various sizes. Here, the density of ions is not uniform, thus the eigenmodes are not phononic-like waves. We study chains of N>>1 ions and evaluate analytically the long…
The first set of theoretical cross sections for propylene oxide (CH3CHCH2O) colliding with cold He atoms has been obtained at the full quantum level using a high-accuracy potential energy surface. By scaling the collision reduced mass,…
We report on hydrogen adsorption and desorption on titanium-covered graphene in order to test theoretical proposals to use of graphene functionalized with metal atoms for hydrogen storage. At room temperature titanium islands grow with an…
Nafion is a perfluorosulfonated polymer, widely used in Proton Exchange Membrane Fuel Cells. This polymer adopts a complex structural organisation resulting from the microsegregation between hydrophobic backbones and hydrophilic sulfonic…
Thermal scaling and relaxation of the interface width in an electrophoretic deposition of polymer chains is examined by a three-dimensional Monte Carlo simulation on a discrete lattice. Variation of the equilibrium interface width $W_r$…
The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using it ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the graphene…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
Using the plane wave pseudopotential method within the density functional theory with the generalized gradient approximation for exchange and correlation potential, we have calculated adsorption energies (Ead), diffusion barriers and the…
The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H2 on the H-terminated chain, we show that two Li…
he thermal entanglement is generated by weakly interacting atoms with an isotropic spin-1 chain. The decoherence of the entanglement is mainly investigated. The effective Hamiltonian is analytically obtained by the approximation method of…
The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the {\it ab initio} calculation and applying the quantum mechanical non-equilibrium Green's function approach.…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
We study the change of the size and structure of freely suspended single lamella nanoparticles of polyethylene during thermal annealing in aqueous solutions. Using small-angle x-ray scattering and cryogenic transmission electron microscopy,…
Nickel-doped graphene has been synthesized from propylene on a Ni(111) surface and studied using scanning tunneling microscopy (STM) and density functional theory (DFT). It is established that nickel centers are formed during graphene…
In this letter we report the first room temperature gravimetric measurements of hydrogen absorption in nanoscale titanium-benzene complexes formed by laser ablation in a benzene atmosphere in a UHV chamber. We are able to obtain a 6% by…