Comparison between the classical theory predictions and molecular simulation results for heterogeneous nucleation of argon

We have performed Monte Carlo simulations of homogeneous and heterogeneous nucleations of Lennard-Jones argon clusters. The simulation results were interpreted using the major concept posing a difference between the homogeneous and heterogeneous classical nucleation theories-the contact parameter. Our results show that the multiplication concept of the classical heterogeneous nucleation theory describes the cluster-substrate interaction surprisingly well even for small molecular clusters. However, in the case of argon nucleating on a rigid monolayer of fcc(111) substrate at T=60 K, the argon-substrate atom interaction being approximately one-third as strong as the argon-argon interaction, the use of the classical theory concept results in an underestimation of the heterogeneous nucleation rate by two to three orders of magnitude even for large clusters. The main contribution to this discrepancy is induced by the failure of the classical theory of homogeneous nucleation to predict the energy involved in bringing one molecule from the vapor to the cluster for clusters containing less than approximately 15 molecules.     

Coherence-polarization mixing in resonance gratings

We show, using rigorous diffraction theory, that resonance gratings can be used to transfer partial spatial correlation to partial polarization even if the incident light beam is fully polarized. The phenomenon is based on the fact that either of the two orthogonal polarization components can be coupled into the leaky waveguide mode, leading to a strong phase delay, while the other one is reflected without being coupled into the grating. Numerical demonstrations are based on a Gaussian Schell-model beam and a grating analysis performed by rigorous Fourier modal method.     

Real options valuation of forest plantation investments in Brazil

In this paper, we consider investments in eucalyptus plantations in Brazil. For such projects, we discuss real options valuation in the place conventional methods such as IRR or NPV, possibly with CAPM. Traditionally, real options valuation assumes complete markets and neglects market imperfections. Yet, market frictions, such as transaction costs, interest rate spreads, and restricted short positions, can play an important role. We extend real options valuation to allow incomplete and imperfect markets. The value is obtained as a competitive price, given markets of competing investment opportunities, such as real and financial assets. Under perfect and complete markets, such valuation method is consistent with conventional real options theory. Stochastic programming and standard software is used for valuation of eucalyptus plantations. We estimate the underlying interdependent diffusion processes of stock market, interest rates, exchange rates and pulpwood price, and derive novel expressions of stochastic integrals to be employed in scenario generation for discrete time stochastic programming.     

An alkyl–palladium(II) complex with a bidentate phosphine ligand: [1,3‐bis(di­phenyl­phosphino)­propane‐P,P′]­dimethyl­palladium(II) toluene hemi­solvate

In the title compound, [Pd(CH₃)₂(C₂₇H₂₆P₂)]·0.5C₇H₈, the Pd atom is at the centre of an approximately square‐planar arrangement of two P atoms and two methyl groups. The P—Pd—P angle [93.19 (3)°] is significantly larger than that in the corresponding dichloride complex [Pd(dppp)Cl₂]. The toluene mol­ecule is disordered across an inversion centre.     

Recognizing a triple bond between main group atoms

The electron pair density, in conjunction with the theory of an atom in a molecule, enables one to unambiguously determine the nature of the bonding between the gallium atoms in bent [HGa-GaH]²⁻. The Ga-Ga bonding in the dianion at the experimental bond length is found to be the result of the sharing of two electron pairs at the Hartree-Fock level of theory, the level consistent with the Lewis model of the electron pair. Received: 27 July 2000 / Accepted: 4 October 2000 / Published online: 19 January 2001     

Determination of phosphorus in waste water by EDXRF

Summary In a method developed for the determination of phosphorus in aqueous solutions, phosphorus was changed to the phosphate form, coprecipitated with hydrated iron(III) oxide, bound with activated charcoal and measured by EDXRF. The detection limit was 0.89 mg P/g activated charcoal. The method was used to determine the total phosphorus content of a waste water sample from a paper mill. Investigation of two sample destruction methods, dry ashing/HCl digestion and persulphate oxidation, showed the former to be more suitable for our purpose.     

Finnish research on affect in mathematics: blended theories, mixed methods and some findings

Since the 1990s there has developed a strong cluster of research around the affect in mathematics in Finland. This review highlights some outcome of this work. It is argued that both theoretically and methodologically there has been a tendency to incorporate influences from several sources, which has provided a fertile ground for innovative research. Some of the empirical findings are also reviewed.     

Phase and Element Contents of the cBN Based Composites as Estimated by XPS

X-ray photoelectron spectroscopy (XPS) is used to estimate phase and element contents of the composites based on cubic boron nitride. A composite is a mixture of several compounds and the use of traditional X-ray diffraction for phase analysis in many cases can be difficult. By using XPS, we were able to evaluate the atomic concentration of elements and the content of different compounds of each element. SEM and XPS showed that samples are heterogeneous. The TiB₂ phase, expecting from thermodynamic calculations, was formed in both investigated samples of cBN/Ti₃SiC₂/TiC but in different amount. The Ti₃SiC₂ additive was found more chemically active then TiC.     

Formation and structural characterization of novel polynuclear palladium selenolato complexes [Pd3Se(SePh)3(PPh3)3]Cl and [Pd6Cl2Se4(SePh)2(PPh3)6]

In addition to well-known dinuclear phenylselenolato palladium complexes, the reaction of [PdCl₂(PPh₃)₂] and NaSePh affords small amounts of novel trinuclear and hexanuclear complexes [Pd₃Se(SePh)₃(PPh₃)₃]Cl (1) and [Pd₆Cl₂Se₄(SePh)₂(PPh₃)₆] (2). Complex 1 is triclinic, P1?, a=13.6310(2), b=16.2596(2), c=16.9899(3) Å, α=83.1738(5), β=78.9882(5), γ=78.7635(5)°. Complex 2 is monoclinic, C2/c, a=25.7165(9), b=17.6426(8), c=27.9151(14) Å, β=110.513(2)°. There are no structural forerunners for 1, but the hexanuclear complex 2 is isostructural with [Pd₆Cl₂Te₄(TeR)₂(PPh₃)₆] (R=Ph, C₄H₃S) that have been observed as one of the products in the oxidative addition of R₂Te₂ to [Pd(PPh₃)₄]. Mononuclear palladium complexes may play a significant role as building blocks in the formation of the polynuclear complexes.     

A matrix infrared study of association of formamide

The association of formamide has been studied in argon. In the spectral region from 800 to 200 cm⁻¹ several characteristic bands due to association were found and assigned to the out-of-plane bending modes of the NH group. The widths of these low-frequency bands are of the same order of magnitude as those of the fundamental bands of the monomer. By comparing the spectra of self-associated species with spectra of heteroassociated species between formamide and N,N-dimethyl formamide, it was possible to assign association bands to the open dimers as well as to the cyclic dimers. A band appearing upon warming at about 230 cm⁻¹ has been assigned to a H-bond stretching mode. The results indicate that dimers trapped from the gas phase are predominantly open, and that both open and cyclic structures are formed upon diffusion-controlled association in the matrix.