peer reviewed / A recent 2D spinFET concept proposes to switch electrostatically between two separate sublayers with strong and opposite intrinsic Rashba effects, exploiting the spin-layer locking mechanism in centrosymmetric materials with local dipole fields. Here, we propose a novel monolayer material within this family, lutetium oxide iodide (L...
This paper presents pyrolysis simulations of a multi-component structure model of Fugu sub-bituminous coal containing 23,898 atoms with ReaxFF MD. The slow heat-up and long-time isothermal simulations were performed using the GPU-enabled ReaxFF MD code of GMD-Reax and reaction analysis code of VARxMD. The simulated pyrolyzate evolution trends and p...
Cellulose is one of the most abundant bio-renewable materials on the earth and its conversion to biofueIs provides an appealing way to satisfy the increasing global energy demand. However, before carrying out the process of enzymolysis to glucose or polysaccharides, cellulose needs to be pretreated to overcome its recalcitrance. In recent years, a ...
Eleven coal chars are studied in a laboratory scale fixed bed reactor using a simulated flue gas for NO reduction. XPS are applied to evaluate the distributions of different surface carbon-oxygen complexes on char surface and distinguish their roles in the reaction of NO with carbon in the presence of oxygen. BET and TEM have been employed to chara...
1,3-Dimethylimidazolium dimethylphosphate ([C(1)mim][DMP]) was observed experimentally to be able to eliminate the atmospheric azeotropic point of acetone and methanol, which is an important azeotrope generally encountered in furfural production and the Fischer-Tropsch process. Here, we employed ab initio calculation to understand the underlying me...
Published in Zeitschrift für Physikalische Chemie
Kohn-Sham methods with orbital-dependent exchange-correlation functionals, in particular exact-exchange methods, are discussed. The numerical stability of optimized-effective-potential methods to construct the exchange-correlation potential in the case of orbital-dependent energy functionals is considered. A numerically stable exact-exchange Kohn-S...
The energetics and electronic properties of SrFeO2.875 have been systematically calculated with the fully relaxed atomic positions at both GGA and GGA + U levels, and different spin-polarized configurations have been considered. Many atoms besides the nearest neighbors of the oxygen vacancy have been found to be influenced by the vacancy in terms o...
Theoretical studies of solvent effects on the reaction of complexing ethylene and nickel dithiolene have been carried out by calculating the molecular geometry, electron distribution, and frequency of all the stagnation points existing in the reaction potential profiles by means of density functional theory methods at the B3LYP/6-31G(d) level. On t...
The excess Helmholtz free energy functional for associating hard sphere fluid is formulated by using a modified fundamental measure theory [Y. X. Yu and J. Z. Wu, J. Chem. Phys. 117, 10156 (2002)]. Within the framework of density functional theory, the thermodynamic properties including phase equilibria for both molecules and monomers, equilibrium ...
