Computer simulation of crystal growth

Monte Carlo calculations of crystal growth rates are presented for a number of different situations, including two-dimensional nucleation with mobile adatoms, spiral growth, growth and evaporation of a crystal containing a small columnar hole, growth with impurities, and growth on three crystallographic faces of the face-centered cubic crystal.     

The 9H-9-Borafluorene Dianion: A Surrogate for Elusive Diarylboryl Anion Nucleophiles

Double reduction of the THF adduct of 9H-9-borafluorene ( 1 ⋅THF) with excess alkali metal affords the dianion salts M₂[ 1 ] in essentially quantitative yields (M=Li–K). Even though the added charge is stabilized through π delocalization, [ 1 ]²⁻ acts as a formal boron nucleophile toward organoboron ( 1 ⋅THF) and tetrel halide electrophiles (MeCl, Et₃SiCl, Me₃SnCl) to form B−B/C/Si/Sn bonds. The substrate dependence of open-shell versus closed-shell pathways has been investigated.     

Automatic continuity of biorthogonality preservers between compact C-algebras and von Neumann algebras

We prove that every biorthogonality preserving linear surjection between two dual or compact C^?-algebras or between two von Neumann algebras is automatically continuous.     

2-Chloroethylisocyanate. Thermal decomposition and spectroscopic properties

2-Chloroethylisocyanate has been studied in a thorough way. NMR, Raman, FTIR, and Ar-matrix vibrational spectra of the molecule are presented and discussed with the complement of ab initio and DFT methods. The spectroscopic results reveal the existence of anti and gauche conformers that are equally populated in the gas phase. Thermal decomposition between 393 and 648 K shows two different pathways depending on the temperature, which can be interpreted in terms of simple second- and first-order mechanisms, respectively. Quantum mechanical calculations reproduce the experimental results.     

Confrontation of the BCF theory and computer simulation experiments with measured (R, σ) curves

A brief summary of crystal growth models – the surface diffusion model of Burton, Cabrera and Frank and computer simulation models – is given and these models are confronted with measured (R, σ) curves. It was found that the most (R, σ) curves measured so far can be fitted by BCF curves with 10⁻² ≲ σ₁ ≲ 10⁻¹ and C having an order of magnitude of 10⁻⁴ cm ≲ s⁻¹. ΔG turns out to be 12 ± 5 kcal ≲ mol⁻¹. – Some of the (R, σ) curves can be described better by a nucleus above nucleus formalism. The order of magnitude of A is 10⁻⁴ cm · s⁻¹ and 10⁻² ≲ B ≲ 10⁻¹. – It is concluded what kind of work should be done in future to check theoretical models.