Simulation of precipitation reactions in reverse micelles

Precipitation involving mixing of two sets of reverse micellar solutions-containing a reactant and precipitant respectively-has been analyzed. Particle formation in such systems has been simulated by a Monte Carlo (MC) scheme (Li, Y.; Park, C. W. Langmuir 1999, 15, 952), which however is very restrictive in its approach. We have simulated particle formation by developing a general Monte Carlo scheme, using the interval of quiescence technique (IQ). It uses Poisson distribution with realistic, low micellar occupancies of reactants, Brownian collision of micelles with coalescence efficiency, fission of dimers with binomial redispersion of solutes, finite nucleation rate of particles with critical number of molecules, and instantaneous particle growth. With the incorporation of these features, the previous work becomes a special case of our simulation. The present scheme was then used to predict experimental data on two systems. The first is the experimental results of Lianos and Thomas (Chem. Phys. Lett. 1986, 125, 299, J. Colloid Interface Sci. 1987, 117, 505) on formation of CdS nanoparticles. They reported the number of molecules in a particle as a function of micellar size and reactant concentrations, which have been predicted very well. The second is on the formation of Fe(OH)(3) nanoparticles, reported by Li and Park. Our simulation in this case provides a better prediction of the experimental particle size range than the prediction of the authors. The present simulation scheme is general and can be applied to explain nanoparticle formation in other systems.

Role of neutral metabolites in microbial conversion of 3beta-acetoxy-19-hydroxycholest-5-ene into estrone

Biotransformation of 3 beta-acetoxy-19-hydroxycholest-5-ene (19-HCA, 6 g) by Moraxella sp. was studied. Estrone (712 mg) was the major metabolite formed. Minor metabolites identified were 5 alpha-androst-1-en-19-ol-3,17-dione (33 mg), androst-4-en-19-ol-3,17-dione (58 mg), androst-4-en-9 alpha,19-diol-3,17-dione (12 mg), and androstan-19-ol-3,17-dione (1 mg). Acidic metabolites were not formed. Time course experiments on the fermentation of 19-HCA indicated that androst-4-en-19-ol-3,17-dione was the major metabolite formed during the early stages of incubation. However with continuing fermentation its level dropped, with a concomitant increase in estrone. Fermentation of 19-HCA in the presence of specific inhibitors or performing the fermentation for a shorter period (48 h) did not result in the formation of acidic metabolites. Resting-cell experiments carried out with 19-HCA (200 mg) in the presence of alpha,alpha'-bipyridyl led to the isolation of three additional metabolites, viz., cholestan-19-ol-3-one (2 mg), cholest-4-en-19-ol-3-one (10 mg), and cholest-5-en-3 beta,19-diol (12 mg). Similar results were also obtained when n-propanol was used instead of alpha,alpha'-bipyridyl. Resting cells grown on 19-HCA readily converted both 5 alpha-androst-1-en-19-ol-3,17-dione and androst-4-en-19-ol-3,17-dione into estrone. Partially purified 1,2-dehydrogenase from steroid-induced Moraxella cells transformed androst-4-en-19-ol-3,17-dione into estrone and formaldehyde in the presence of phenazine methosulfate, an artificial electron acceptor. These results suggest that the degradation of the hydrocarbon side chain of 19-HCA does not proceed via C-22 phenolic acid intermediates and complete removal of the C-17 side chain takes place prior to the aromatization of the A ring in estrone. The mode of degradation of the sterol side chain appears to be through the fission of the C-17-C-20 bond. On the basis of these observations, a new pathway for the formation of estrone from 19-HCA in Moraxella sp. has been proposed.

Carbon potential measurements on some actinide carbides

Uranium-Plutonium mixed carbide with a Pu/(U+Pu) ratio of 0.55 is to be used as the fuel in the Fast Breeder Test Reaotor - (PBTRj at Kalpakkam, India. carbur ization of the stainlese steel clad by this fuel is determined by its carbon potential. - i. Because the carbon potential of this fuel composition is not 1 available in the literature, it was meadured by the methanehydrogen gas equilibration technique. The sample was equilibrated with purified hydrogen and the equilibrium methane-tohydrogen ratio in the gas phase was measured with a flame ionization detector. The carbon potential of the ThC-ThCz as well as Mo-Mo2C system,whiah is an important binary in the aotinide-fission product-carbon systems, were also measured by this technique, in the temperature range 973 K to 1173 K. The data for ! the Mo-MozC system are in agreement with values reported in the literature. The results for the ThC-ThC2 system are different from estimated values with large unaertainty limits given in the literature. The data on (U,Pu) mixed carbide indicates possibility of stainlesss steel clad attack under isothermal equilibrium conditions.

Exact Solution of the PPP Model for Correlated Electronic States of Tetracene and Substituted Tetracene

Tetracene is an important conjugated molecule for device applications. We have used the diagrammatic valence bond method to obtain the desired states, in a Hilbert space of about 450 million singlets and 902 million triplets. We have also studied the donor/acceptor (D/A)-substituted tetracenes with D and A groups placed symmetrically about the long axis of the molecule. In these cases, by exploiting a new symmetry, which is a combination of C-2 symmetry and electron-hole symmetry, we are able to obtain their low-lying states. In the case of substituted tetracene, we find that optically allowed one-photon excitation gaps reduce with increasing D/A strength, while the lowest singlet triplet gap is only wealdy affected. In all the systems we have studied, the excited singlet state, S-i, is at more than twice the energy of the lowest triplet state and the second triplet is very close to the S-1 state. Thus, donor-acceptor-substituted tetracene could be a good candidate in photovoltaic device application as it satisfies energy criteria for singlet fission. We have also obtained the model exact second harmonic generation (SHG) coefficients using the correction vector method, and we find that the SHG responses increase with the increase in D/A strength.

Effect of current on the evolution of a solitary wave

In this paper, the effect of current on the evolution of a solitary wave is studied. The governing equation in the far field, KdV equation with variable coefficients, is derived. A solitary wave solution is obtained. The fission of a solitary wave is discussed, and the fissible region on the Q～h2-plane and the criterion of the number of the solitary waves after fission are found.

Membrane Deformability and Membrane Tension of Single Isolated Mitochondria

Mitochondria dynamics is crucial to many biological processes such as mitochondria fusion and fission, which is highly correlated to the mechanics of single mitochondria. However, the mechanobiological coupling of mitochondria has been poorly understood. Here membrane deformability and membrane tension of individual mitochondria isolated from MtDsRed labeled human embryonic T-Rex-293 kidney cells were measured using a micropipette aspiration assay. The results demonstrated that membrane deformation of isolated mitochondria exhibited an elastic transition phase followed by an equilibrium phase, and mitochondrial membrane tension was proportional to the area compressibility. It was also indicated that mitochondrial membrane deformability was significantly affected by physical chemical factors such as osmotic pressure or pH value, and was further correlated to mitochondrial functionality in different respiratory states and Ca2+ regulation. These findings provide a new insight into understanding the mechanical regulation of mitochondrial physiology.

Regulation of mitochondrial division by the Drp1 receptors

Mitochondria can remodel their membranes by fusing or dividing. These processes are required for the proper development and viability of multicellular organisms. At the cellular level, fusion is important for mitochondrial Ca2+ homeostasis, mitochondrial DNA maintenance, mitochondrial membrane potential, and respiration. Mitochondrial division, which is better known as fission, is important for apoptosis, mitophagy, and for the proper allocation of mitochondria to daughter cells during cellular division.

The functions of proteins involved in fission have been best characterized in the yeast model organism Sarccharomyces cerevisiae. Mitochondrial fission in mammals has some similarities. In both systems, a cytosolic dynamin-like protein, called Dnm1 in yeast and Drp1 in mammals, must be recruited to the mitochondrial surface and polymerized to promote membrane division. Recruitment of yeast Dnm1 requires only one mitochondrial outer membrane protein, named Fis1. Fis1 is conserved in mammals, but its importance for Drp1 recruitment is minor. In mammals, three other receptor proteins—Mff, MiD49, and MiD51—play a major role in recruiting Drp1 to mitochondria. Why mammals require three additional receptors, and whether they function together or separately, are fundamental questions for understanding the mechanism of mitochondrial fission in mammals.

We have determined that Mff, MiD49, or MiD51 can function independently of one another to recruit Drp1 to mitochondria. Fis1 plays a minor role in Drp1 recruitment, suggesting that the emergence of these additional receptors has replaced the system used by yeast. Additionally, we found that Fis1/Mff and the MiDs regulate Drp1 activity differentially. Fis1 and Mff promote constitutive mitochondrial fission, whereas the MiDs activate recruited Drp1 only during loss of respiration.

To better understand the function of the MiDs, we have determined the atomic structure of the cytoplasmic domain of MiD51, and performed a structure-function analysis of MiD49 based on its homology to MiD51. MiD51 adopts a nucleotidyl transferase fold, and binds ADP as a co-factor that is essential for its function. Both MiDs contain a loop segment that is not present in other nucleotidyl transferase proteins, and this loop is used to interact with Drp1 and to recruit it to mitochondria.

Sputtering of uranium

Sputtering yields for uranium metal under bombardment by 13 - 120 keV protons and by 20 - 120 keV He+ are presented. Angular distributions of the material sputtered by these ions are also given. Sputtering yields for 40 and 80 keV Ar+ were measured as well.

The technique employed to make these measurements was the detection of fission tracks in mica produced by ^(235)U sputtered onto collector foils which were subsequently exposed to a high fluence of thermal neutrons. The technique is extremely sensitive and allowed the measurement of sputtering yields less than 10^(-4) atoms per ion. It also made possible a detailed study of the emission of chunks from the uranium targets during sputtering. Mass distributions of chunks emitted during bombardment by 40 - 120 keV protons and by 80 keV argon are presented.

Comparisons are made between the experimental results and those predicted by the Sigmund theory of sputtering.

The energy spectra of uranium atoms sputtered from uranium metal and uranium dioxide targets

The energy spectra of ²³⁵U atoms sputtered from a 93% enriched ²³⁵U metal foil and a hot pressed ²³⁵U0₂ pellet by an 80 keV ⁴⁰Ar⁺ beam have been measured in the range 1 eV to 1 keV. The measurements were made using a mechanical time-of-flight spectrometer in conjunction with the fission track technique for detecting ²³⁵U. The design and construction of this spectrometer are discussed in detail, and its operation is mathematically analyzed.

The results of the experiment are discussed in the context of the random collision cascade model of sputtering. The spectrum obtained by the sputtering of the ²³⁵U metal target was found to be well described by the functional form E(E+E_b)^-2.77, where E_b = 5.4 eV. The ²³⁵U0₂ target produced a spectrum that peaked at a lower energy (~ 2 eV) and decreased somewhat more rapidly for E ≳ 100 eV.

Morfologia dentofacial e características oclusais dos índios Arara: revisitando o papel da hereditariedade e da dieta na etiologia da má oclusão

A influência da dieta e da hereditariedade nas características dentofaciais foi avaliada através do exame de duas populações indígenas amazônicas divididas por um processo de fissão linear. Os indígenas que constituem a aldeia Arara-Iriri são descendentes de um único casal expulso da aldeia Arara-Laranjal. O crescimento da aldeia Iriri ocorreu pelo acasalamento de parentes próximos, ratificado por um alto coeficiente de consanguinidade (F=0,25, p<0,001). A epidemiologia da má oclusão e das características da face foi analisada nos indivíduos entre dois e 22 anos, das aldeias Iriri (n=46) e Laranjal (n=130). A biometria da dentição e da face foi obtida em 55 indígenas em dentição permanente sem perdas dentárias, através da fotogrametria facial e dos modelos de gesso. O desgaste dentário foi examinado em 126 indivíduos através da análise de regressão múltipla. Os resultados revelaram uma determinação significativa da idade no desgaste dos dentes (R2=87,6, p<0,0001), que se mostrou semelhante entre as aldeias (R2=0,027, p=0,0935). Por outro lado, diferenças marcantes foram observadas nas características dentofaciais. Revelou-se uma face mais vertical (dolicofacial) entre os índios Iriri e o predomínio do tipo braquifacial nos indígenas da aldeia original, corroborado pela fotogrametria. Uma face sagitalmente normal foi observada em 97,7% da aldeia Laranjal, enquanto faces convexas (26,1%, RR-16,96) e côncavas (15,2%, RR=19,78) eram mais prevalentes na aldeia Iriri (p<0,001). A biprotrusão, com consequente redução do ângulo nasolabial, era uma característica comum entre os Arara, porém com maior prevalência no grupo Iriri (RP=1,52, p=0,0002). A prevalência da má oclusão foi significativamente mais alta na aldeia Iriri (RP= 1,75, p=0,0007). A maioria da população da aldeia original (83,8%) apresentou uma relação normal entre os arcos dentários, contudo, na aldeia resultante (Iriri), 34,6% dos indivíduos era Classe III (RP=6,01, p<0,001) e 21,7% era Classe II (RP=2,02, p=0,05). Enquanto nenhum caso de apinhamento e de sobremordida foi observado na aldeia Iriri, a razão da prevalência era 2,64 vezes maior para a mordida aberta anterior (p=0,003), 2,83 vezes (p<0,001) para a mordida cruzada anterior, 3,93 (p=0,03) para a sobressaliência aumentada, e de 4,71 (p=0,02) para a mordida cruzada posterior. Observou-se uma alta prevalência das perdas dentárias, sem diferença entre as aldeias (RP=1,46, p=0,11). O exame dos modelos revelou uma tendência de incisivos maiores e pré-molares e caninos menores na aldeia Iriri, delineando uma semelhança na massa dentária total entre as aldeias, que, aliada a arcadas dentárias maiores, justificaram o menor índice de irregularidade dos incisivos entre esses indígenas. Esses resultados minimizam a influência do desgaste dentário, uma evidência direta de como um indivíduo se alimentou no passado, no desenvolvimento dentofacial e enfatizam o predomínio da hereditariedade, através da endogamia, na etiologia da variação anormal da oclusão dentária e da morfologia da face.

Studies of noble gases in meteorites and in the earth

The isotopic and elemental abundances of noble gases in the solar system are investigated, using simple mixing models and mass-spectrometric measurements of the noble gases in meteorites and terrestrial rocks and minerals.

Primordial neon is modeled by two isotopically distinct components from the interstellar gas and dust. Neon from the gas dominates solar neon, which contains about ten times more ²⁰Ne than ²²Ne. Neon from the dust is represented in meteorites by neon-E, with ²⁰Ne/²²Ne less than 0.6. Isotopic variations in meteorites require neon from both dust and gas to be present. Mixing dust and gas without neon loss generates linear correlation lines on three-isotope and composition-concentration diagrams. A model for solar wind implantation predicts small deviations from linear mixing, due to preferential sputtering of the lighter neon isotopes.

Neon in meteorites consists of galactic cosmic ray spallation neon and at least two primordial components, neon-E and neon-S. Neon was measured in several meteorites to investigate these end- members. Cosmogenic neon produced from sodium is found to be strongly enriched in ²²Ne. Neon measurements on sodium-rich samples must be interpreted with care so not to confuse this source of ²²Ne with neon-E, which is also rich in ²²Ne.

Neon data for the carbonaceous chondrite Mokoia show that the end member composition of neon-Si in meteorites is ²⁰Ne/²²Ne = 13.7, the same as the present solar wind. The solar wind composition evidently has remained constant since before the compaction of Mokoia.

Ca, Al-rich inclusions from the Allende meteorite were examined for correlation between neon-E and oxygen or magnesium isotopic anomalies. ²²Ne and ³⁶Ar enrichments found in some inclusions are attributed to cosmic- ray-induced reactions on Na and Cl, not to a primordial component. Neon-E is not detectably enriched in Allende.

Measurements were made to determine the noble gas contents of various terrestrial rocks and minerals, and to investigate the cycling of noble gases between different terrestrial reservoirs. Beryl crystals contain a characteristic suite of magmatic gases including nucleogenic ²¹Ne and ²²Ne from (α,n) reactions, radiogenic ⁴⁰Ar, and fissiogenic ^131-136Xe from the decay of K and U in the continental crust. Significant concentrations of atmospheric noble gases are also present in beryl.

Both juvenile and atmospheric noble gases are found in rocks from the Skaergaard intrusion. The ratio ⁴⁰Ar/³⁶Ar (corrected for in situ decay of ⁴⁰K) correlates with δ¹⁸O in plagioclase. Atmospheric argon has been introduced into samples that have experienced oxygen-isotope exchange with circulating meteoric hydrothermal fluids. Unexchanged samples contain juvenile argon with ⁴⁰Ar/³⁶Ar greater than 6000 that was trapped from the Skaergaard magma.

Juvenile and atmospheric gases have been measured in the glassy rims of mid-ocean ridge (MOR) pillow basalts. Evidence is presented that three samples contain excess radiogenic ¹²⁹Xe and fission xenon, in addition to the excess radiogenic ⁴⁰Ar found in all samples. These juvenile gases are being outgassed from the upper-mantle source region of the MOR magma. No isotopic evidence has been found here for juvenile primordial noble gases accompanying the juvenile radiogenic gases in the MOR glasses. Large argon isotopic variations in a single specimen provide a clear indication of the late-stage addition of atmospheric argon, probably from seawater.

The Skaergaard data demonstrate that atmospheric noble gases dissolved in ground water can be transferred into crustal rocks. Subduction of oceanic crust altered by seawater can transport atmospheric noble gases into the upper mantle. A substantial portion of the noble gases in mantle derived rocks may represent subducted gases, not a primordial component as is often assumed.

Condições de contorno albedo para cálculos globais de reatores nucleares térmicos com o modelo de ordenadas discretas a dois grupos de energia

Como eventos de fissão induzida por nêutrons não ocorrem nas regiões nãomultiplicativas de reatores nucleares, e.g., moderador, refletor, e meios estruturais, essas regiões não geram potência e a eficiência computacional dos cálculos globais de reatores nucleares pode portanto ser aumentada eliminando os cálculos numéricos explícitos no interior das regiões não-multiplicativas em torno do núcleo ativo. É discutida nesta dissertação a eficiência computacional de condições de contorno aproximadas tipo albedo na formulação de ordenadas discretas (SN) para problemas de autovalor a dois grupos de energia em geometria bidimensional cartesiana. Albedo, palavra de origem latina para alvura, foi originalmente definido como a fração da luz incidente que é refletida difusamente por uma superfície. Esta palavra latina permaneceu como o termo científico usual em astronomia e nesta dissertação este conceito é estendido para reflexão de nêutrons. Este albedo SN nãoconvencional substitui aproximadamente a região refletora em torno do núcleo ativo do reator, pois os termos de fuga transversal são desprezados no interior do refletor. Se o problema, em particular, não possui termos de fuga transversal, i.e., trata-se de um problema unidimensional, então as condições de contorno albedo, como propostas nesta dissertação, são exatas. Por eficiência computacional entende-se analisar a precisão dos resultados numéricos em comparação com o tempo de execução computacional de cada simulação de um dado problema-modelo. Resultados numéricos para dois problemas-modelo com de simetria são considerados para ilustrar esta análise de eficiência.

Specific Interaction with Cardiolipin Triggers Functional Activation of Dynamin-Related Protein 1

Dynamin-Related Protein 1 (Drp1), a large GTPase of the dynamin superfamily, is required for mitochondrial fission in healthy and apoptotic cells. Drp1 activation is a complex process that involves translocation from the cytosol to the mitochondrial outer membrane (MOM) and assembly into rings/spirals at the MOM, leading to membrane constriction/division. Similar to dynamins, Drp1 contains GTPase (G), bundle signaling element (BSE) and stalk domains. However, instead of the lipid-interacting Pleckstrin Homology (PH) domain present in the dynamins, Drp1 contains the so-called B insert or variable domain that has been suggested to play an important role in Drp1 regulation. Different proteins have been implicated in Drp1 recruitment to the MOM, although how MOM-localized Drp1 acquires its fully functional status remains poorly understood. We found that Drp1 can interact with pure lipid bilayers enriched in the mitochondrion-specific phospholipid cardiolipin (CL). Building on our previous study, we now explore the specificity and functional consequences of this interaction. We show that a four lysine module located within the B insert of Drp1 interacts preferentially with CL over other anionic lipids. This interaction dramatically enhances Drp1 oligomerization and assembly-stimulated GTP hydrolysis. Our results add significantly to a growing body of evidence indicating that CL is an important regulator of many essential mitochondrial functions.

Análise espectral das equações de transporte de nêutrons na formulação de ordenadas discretas em meios multiplicativos

É presentada nesta dissertação uma análise espectral das equações de transporte de nêutrons, independente do tempo, em geometria unidimensional e bidimensional, na formulação de ordenadas discretas (SN), utilizando o modelo de uma velocidade e multigrupo, considerando meios onde ocorrem o fenômeno da fissão nuclear. Esta análise espectral constitui-se na resolução de problemas de autovalores e respectivos autovetores, e reproduz a expressão para a solução geral analítica local das equações SN (para geometria unidimensional) ou das equações nodais integradas transversalmente (geometria retangular bidimensional) dentro de cada região homogeneizada do domínio espacial. Com a solução geral local determinada, métodos numéricos, tais como os métodos de matriz de resposta SN, podem ser derivados. Os resultados numéricos são gerados por programas de computadores implementados em MatLab, versão 2012, a fim de verificar a natureza dos autovalores e autovetores correspondentes no espaço real ou complexo.

Condições de contorno tipo albedo para cálculos globais de reatores nucleares com o modelo de dois grupos de energia na formulação de transporte SN em geometria bidimensional cartesiana

Os eventos de fissão nuclear, resultados da interação dos nêutrons com os núcleos dos átomos do meio hospedeiro multiplicativo, não estão presentes em algumas regiões dos reatores nucleares, e.g., moderador, refletor, e meios estruturais. Nesses domínios espaciais não há geração de potência nuclear térmica e, além disso, comprometem a eficiência computacional dos cálculos globais de reatores nucleares. Propomos nesta tese uma estratégia visando a aumentar a eficiência computacional dessas simulações eliminando os cálculos numéricos explícitos no interior das regiões não-multiplicativas (baffle e refletor) em torno do núcleo ativo. Apresentamos algumas modelagens e discutimos a eficiência da aplicação dessas condições de contorno aproximadas tipo albedo para uma e duas regiões nãomultiplicativas, na formulação de ordenadas discretas (SN) para problemas de autovalor a dois grupos de energia em geometria bidimensional cartesiana. A denominação Albedo, palavra de origem latina para alvura, foi originalmente definida como a fração da luz incidente que é refletida difusamente por uma superfície. Esta denominação latina permaneceu como o termo científico usual em astronomia e, nesta tese, este conceito é estendido para reflexão de nêutrons. Estas condições de contorno tipo albedo SN não-convencional substituem aproximadamente as regiões de baffle e refletor no em torno do núcleo ativo do reator, desprezando os termos de fuga transversal no interior dessas regiões. Se o problema, em particular, não possui termos de fuga transversal, i.e., trata-se de um problema unidimensional, então as condições de contorno albedo, como propostas nesta tese, são exatas. Por eficiência computacional entende-se a análise da precisão dos resultados numéricos em comparação com o tempo de execução computacional de cada simulação de um dado problema-modelo. Resultados numéricos considerando dois problemas-modelo com de simetria são considerados para ilustrar esta análise de eficiência.