A relationship between Pitzer's acentric factor and the Morse intermolecular potential

Relationship between Pitzer acentric factor and Morse intermolecular potentia

Computation of Bhat's OMIT maps with different coefficients

The OMIT electron-density-map calculation is very effective in discovering errors in a macromolecular structure determination. A Fortran program called OMIT has been written to calculate such maps and an investigation has been carried out into which coefficients for the map calculation produce the best OMIT maps. Testing of the program on Savinase showed that the best overall results were obtained when |Fo| without figure of merit was used. In regions where the map is incorrect, the most interesting OMIT maps are produced when only the figure of merit, or modified SIGMAA coefficients, are used as the initial map amplitude coefficients. Thus, these tests suggest that such OMIT maps are particularly useful to reconstruct the macromolecular model in the grossly incorrect regions of the model.

Impact of Compositional Grading and Component Lumping on Ultimate Recovery

Imperial Users onl

Confinement-induced Berry phase and helicity-dependent photocurrents

The photocurrent in an optically active metal is known to contain a component that switches sign with the helicity of the incident radiation. At low frequencies, this current depends on the orbital Berry phase of the Bloch electrons via the "anomalous velocity" of Karplus and Luttinger. We consider quantum wells in which the parent material, such as GaAs, is not optically active and the relevant Berry phase only arises as a result of quantum confinement. Using an envelope approximation that is supported by numerical tight-binding results, it is shown that the Berry phase contribution is determined for realistic wells by a cubic Berry phase intrinsic to the bulk material, the well width, and the well direction. These results for the magnitude of the Berry-phase effect suggest that it may already have been observed in quantum well experiments.Comment: 4 pages, 2 figure

A numerical model for the fractional condensation of pyrolysis vapours

Experimentation on the fast pyrolysis process has been primarily focused on the pyrolysis reactor itself, with less emphasis given to the liquid collection system (LCS). More importantly, the physics behind the vapour condensation process in LCSs has not been thoroughly researched mainly due to the complexity of the phenomena involved. The present work focusses on providing detailed information of the condensation process within the LCS, which consists of a water cooled indirect contact condenser. In an effort to understand the mass transfer phenomena within the LCS, a numerical simulation was performed using the Eulerian approach. A multiphase multi-component model, with the condensable vapours and non-condensable gases as the gaseous phase and the condensed bio-oil as the liquid phase, has been created. Species transport modelling has been used to capture the detailed physical phenomena of 11 major compounds present in the pyrolysis vapours. The development of the condensation model relies on the saturation pressures of the individual compounds based on the corresponding states correlations and assuming that the pyrolysis vapours form an ideal mixture. After the numerical analysis, results showed that different species condense at different times and at different rates. In this simulation, acidic components like acetic acid and formic acids were not condensed as it was also evident in experimental works, were the pH value of the condensed oil is higher than subsequent stages. In the future, the current computational model can provide significant aid in the design and optimization of different types of LCSs

The Charge-Transfer Motif in Crystal Engineering. Self-Assembly of Acentric (Diamondoid) Networks from Halide Salts and Carbon Tetrabromide as Electron-Donor/Acceptor Synthons

Unusual strength and directionality for the charge-transfer motif (established in solution) are shown to carry over into the solid state by the facile synthesis of a series of robust crystals of the [1:1] donor/acceptor complexes of carbon tetrabromide with the electron-rich halide anions (chloride, bromide, and iodide). X-ray crystallographic analyses identify the consistent formation of diamondoid networks, the dimensionality of which is dictated by the size of the tetraalkylammonium counterion. For the tetraethylammonium bromide/carbon tetrabromide dyad, the three-dimensional (diamondoid) network consists of donor (bromide) and acceptor (CBr4) nodes alternately populated to result in the effective annihilation of centers of symmetry in agreement with the sphaleroid structural subclass. Such inherently acentric networks exhibit intensive nonlinear optical properties in which the second harmonics generation in the extended charge-transfer system is augmented by the effective electronic (HOMO−LUMO) coupling between contiguous CBr4/halide centers

Impact of carbon dioxide on Ivanić oilfield in tertiary oil recovery phase

Godišnja proizvodnja nafte u Hrvatskoj s više od 30 naftnih polja je nešto veća od 500 000 tona. Tijekom proteklih 50 godina iz naftnih ležišta u Hrvatskoj ostvaren je prosječan iscrpak nafte od 32,6% utvrđenih rezervi nafte. Sadašnja cijena nafte na svjetskom tržištu potencira primjenu tercijarnih metoda povećanja iscrpka nafte. Ukoliko se iz postojećih ležišta nafte u Hrvatskoj uz te metode poveća iscrpak nafte za 3%, to dovodi do povećanja godišnje proizvodnje od 15 000 tona nafte. U svjetskoj praksi sve zastupljenija je proizvodnja nafte tercijarnim metodama pri čemu utiskivanje ugljičnog dioksida u naftna ležišta ima najveću primjenu. Na temelju laboratorijskih ispitivanja primjene tercijarnih metoda povećanja iscrpka iz naftnih ležišta u Hrvatskoj utiskivanje ugljičnog dioksida je odabrano kao najpovoljnija metoda povećanja iscrpka nafte iz ležišta naftnog polja Ivanić. Tijekom utiskivanja ugljičnog dioksida u naftno ležište mijenja se njegovo agregatno stanje iz kapljevitog u plinsko ili pregrijano stanje. Mjereni podaci o ugljičnom dioksidu u laboratorijskim uvjetima i uvjetima utiskivanja u ležište nažalost odstupaju. S obzirom na to da su mjerenja u bušotinskim uvjetima skupa, a neki puta i tehnološki neizvediva, za poznavanje stanja ugljičnog dioksida u bušotinskim uvjetima uzimaju se različite aproksimacije uz upotrebu raznovrsnih jednadžbi stanja. Izmjereni podaci o faznom stanju ugljičnog dioksida u širokom rasponu p,T uvjeta tijekom njegova utiskivanja u ležišta naftnog polja Ivanić tijekom pilot projekta željeli su se aproksimirati nekom od brojnih jednadžbi stanja i ne mogu se na nekom drugom ležištu koristiti. Od brojnih kubičnih jednadžbi stanja odabrane su van der Waalsova, Redlich-Kwongova, Soave-Redlich-Kwongova, Peng-Robinsonova, Valderrama-Cisternasova, Patel-Tejina, Lawal-Lake- Silberbergova i Martin-Houova jednadžba. Nakon sveobuhvatne analize mjerenih i računatih vrijednosti u širokom rasponu p,T uvjeta preporučene su jednadžbe stanja za proračunavanje faznih stanja ugljičnog dioksida kod njegova utiskivanja u ležišta naftnog polja Ivanić.Current annual oil production in Croatia on more than 30 oilfields, amounts to a little more than 0.5 million t per year. In the last 50 years, the realized oil recovery factor from the oil reservoirs has on average amounted to 32.6% of original oil in place. The currently favourable oil price increases the need for higher oil recovery from existing oilfields through the implementation of tertiary oil recovery methods. As for Croatia, a 3% increase in the oil recovery factor from current oil reservoirs, obtained due to the implementation of tertiary oil recovery methods, increases annual oil production by 15 000 t. Although tertiary oil recovery methods (EOR methods) are becoming more common worldwide, carbon dioxide injection in oil reservoirs is the most implemented EOR method. Based on the laboratory test results of the applications of tertiary oil recovery methods on oil reservoirs in Croatia, the carbon dioxide injection process was chosen as an appropriate method for increasing oil production on the Ivanić oil field. During the injection stage, carbon dioxide changes the state of the matter from liquid to gaseous or supercritical state. Unfortunately, the measured carbon dioxide injection results and laboratory test results differ. In situ measurements are very expensive and sometimes impractical; therefore, various approximations are taken into account with numerous equations of state. The aim was to approximate an equation of state on the measured data, for a wide range of p,T conditions, during a pilot project of carbon dioxide injection on the Ivanić oilfield reservoir. Among numerous cubic equations of state, van der Waals, Redlich-Kwong, Soave-Redlich-Kwong, Peng-Robinson, Valderrama-Cisternas, Patel-Teja, Lawal-Lake- Silberberg and Matin and Hou equation of state. After comprehensive comparisons and analysis of the values measured and calculated for a wide range of p,T conditions during carbon dioxide injection on the Ivanić oilfield, some of equations of state were recommended for determinations carbon dioxide changes of state