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PubMed2006

Experimental and numerical iInvestigations of effects of silica colloids on transport of strontium in saturated sand columns.

Transport experiments with strontium were conducted using saturated sand columns in the presence and absence of silica colloids, and numerical modeling was performed with modeling results compared to experimental data. The experiments were aimed at testing the hypothesis that under certain chemical conditions colloids act as movement-retarding agents and yield a larger effective retardation factor for the migrating contaminant. Four individual experiments were conducted to identify conditions where the mobility of silica colloids is increased or decreased, and a similar set was conducted for strontium transport in the absence of colloids. Mobility of colloids was found to increase with decreasing ionic strength and increasing pH, with the ionic strength having the more significant impact. The reverse effect was obtained for strontium. Based on these results, two additional experiments were conducted where both colloids and strontium were injected at the column inlet. Results showed that under certain conditions of ionic strength and pH (I = 3.0 x 10(-2) M and pH = 4-5.4) colloids retarded the movement of strontium. The retardation effect was obtained in two experiments under slightly modified conditions, which confirms the role of colloids as retarding agents. Afinite difference numerical model was used to (a) simulate mobile breakthrough curves and compare to experimental data and (b) estimate the model parameters describing cotransport of strontium and colloids. The model accurately predicted arrival time and the overall shape of the breakthrough curves.

Colloids↗

PubMed2003

Atomistic molecular dynamics simulations of chemical force microscopy.

Chemical force microscopy and related force measurement techniques have emerged as powerful tools for studying fundamental interactions central to understanding adhesion and tribology at the molecular scale. However, detailed interpretation of these interactions requires knowledge of chemical and physical processes occurring in the region of the tip-sample junction that experiments cannot provide, such as atomic-scale motions and distribution of forces. In an effort to address some of these open issues, atomistic molecular dynamics simulations were performed modeling a chemical force microscope stylus covered with a planar C12 alkylthiolate self-assembled monolayer (SAM) interacting with a solid wall. A complete loading-unloading sequence was simulated under conditions of near-constant equilibrium, approximating the case of infinitely slow tip motion. In the absence of the solid wall, the stylus film existed in a fluid state with structural and dynamic properties similar to those of the analogous planar SAM at an elevated temperature. When the wall was brought into contact with the stylus and pressed against it, a series of reversible changes occurred culminating with solidification of the SAM film at the largest compressive force. During loading, the chemical composition of the contact changed, as much of the film's interior was exposed to the wall. At all tip heights, the distribution of forces within the contact zone was uneven and subject to large local fluctuations. Analysis using the Johnson-Kendall-Roberts, Derjaguin-Muller-Toporov, and Hertz contacts mechanics models revealed significant deviations from the simulation results, with the JKR model providing best overall agreement. Some of the discrepancies found would be overlooked in an actual experiment, where, unlike the simulations, contact area is not separately known, possibly producing a misleading or incorrect interpretation of experimental results. These shortcomings may be improved upon by using a model that correctly accounts for the finite thickness of the compliant components and nonlinear elastic effects.

Journal Article↗

PubMed2006

Thermal degradation of the Fusarium mycotoxin deoxynivalenol.

Deoxynivalenol (DON) is a toxic secondary metabolite produced by molds of the Fusarium genus, which are able to infect cereal crops in the field. Concerning its rate of occurrence and mean concentration, DON is one of the most important mycotoxins in cereal commodities. Its toxic effects range from causing diarrhea, vomiting, and gastro-intestinal inflammation to noncompetitive inhibition of the biosynthesis of proteins in eukaryotic cells. To study the stability of DON under food-processing conditions such as cooking or baking, we performed model heating experiments and screened the residue for degradation products. Heating of DON and 3-acetyldeoxynivalenol (3-AcDON), especially under alkaline conditions, gave a mixture of compounds, which were isolated and structurally elucidated by NMR and MS experiments. Three of these compounds were already known (norDON A, norDON B, and norDON C), while four were new and named 9-hydroxymethyl DON lactone, norDON D, norDON E, and norDON F. The significance of the DON degradation products was checked by analyzing commercially available food samples. norDON A, B, and C were detected in 29-66% of the samples in mean concentrations ranging from 3 to 15 microg/kg. Furthermore, cell culture experiments using IHKE cells showed that the compounds that were detected in food samples are less cytotoxic in the formazan dye cytotoxicity assay compared to DON. Whereas DON revealed a median effective concentration (EC50) at 1.1 micromol/L, all other compounds did not show any significant effect up to 100 micromol/L. These findings indicate that the degradation of DON under thermal treatment might reduce the toxicity of DON contaminated food.

Cell Line, Transformed↗

PubMed1992

Synthesis and substance P antagonist activity of naphthimidazolium derivatives.

The synthesis of unsymmetrical naphth[2,3-d]imidazolium and bridged naphth[2,3-d]imidazolium derivatives and their substance P (SP) antagonist activity are described. All compounds were evaluated for their ability to displace SP from neurokinin-1 (NK-1) receptor sites using standard receptor binding methodology (rat forebrain membrane). 1,3-Diethyl-2-[3-(1,3-dihydro-1,3,3-timethyl-2H-indol-2-ylidene) -1-propenyl]-1H-naphth[2,3-d]imidazolium chloride (7a), a representative compound in this series, was further evaluated for SP antagonist activity in a guinea pig ileum contractility assay. In vivo SP antagonist activity of 7a was demonstrated using SP-induced salivation and paw edema models performed in rats.

Animals↗

PubMed2005

Spin dynamic study on the electric field dependence of carrier generation.

Using an acceptor-doped poly(N-vinylcarbazole) film, the magnetic field effect (MFE) on the generation efficiency of photoinduced charge was measured under various electric fields in order to clarify how the applied electric field affects the elementary processes in the photocarrier generation in photoconductive polymeric molecular solids. The external magnetic field influenced the electron spin dynamics among the geminate electron-hole pairs within a scale of a few nanometers and decreased the photocarrier generation efficiency. The observed MFE due to a hyperfine mechanism was almost independent of the electric field. By employing the stochastic Liouville equations based on a one-dimensional lattice model, we performed some model calculations for the dissociation, hopping, and recombination rate dependence of MFE on the generation efficiency. From a comparison between the observed and calculated MFE, it was concluded that the electric field affects the dissociation more than the hopping and the recombination. This coincides with the concepts in the Onsager model that is used to analyze the electric field dependence of carrier generation efficiency so far. The one-dimensional lattice model is a proper model for the carrier generation in polymeric molecular solids, which is qualitatively consistent with the Onsager model except for the long-range hole jump.

Journal Article↗

PubMed2006

Hydration thermodynamic properties of amino acid analogues: a systematic comparison of biomolecular force fields and water models.

We present an extensive study on hydration thermodynamic properties of analogues of 13 amino acid side chains at 298 K and 1 atm. The hydration free energies DeltaG, entropies DeltaS, enthalpies DeltaH, and heat capacities Deltac(P)() were determined for 10 combinations of force fields and water models. The statistical sampling was extended such that precisions of 0.3, 0.8, 0.8 kJ/mol and 25 J/(mol K) were reached for DeltaG, TDeltaS, DeltaH, and Deltac(P)(), respectively. The three force fields used in this study are AMBER99, GROMOS 53A6, and OPLS-AA; the five water models are SPC, SPC/E, TIP3P, TIP4P, and TIP4P-Ew. We found that the choice of water model strongly influences the accuracy of the calculated hydration entropies, enthalpies, and heat capacities, while differences in accuracy between the force fields are small. On the basis of an analysis of the hydrophobic analogues of the amino acid side chains, we discuss what properties of the water models are responsible for the observed discrepancies between computed and experimental values. The SPC/E water model performs best with all three biomolecular force fields.

Journal Article↗

PubMed2004

Characterization of polyelectrolyte multilayers by the streaming potential method.

Polyelectrolyte multilayer adsorption on mica was studied by the streaming potential method in the parallel-plate channel setup. The technique was calibrated by performing model measurements of streaming potential by using monodisperse latex particles. Two types of polyelectrolytes were used in our studies: poly(allylamine) hydrochloride (PAH), of a cationic type, and poly(sodium 4-styrenesulfonate) (PSS) of an anionic type, both having molecular weight of 70,000. The bulk characteristics of polymers were determined by measuring the specific density, diffusion coefficient for various ionic strengths, and zeta potential. These measurements as well as molecular dynamic simulations of chain shape and configurations suggested that the molecules assume an extended, wormlike shape in the bulk. Accordingly, the diffusion coefficient was interpreted in terms of a simple hydrodynamic model pertinent to flexible rods. These data allowed a proper interpretation of polyelectrolyte multilayer adsorption from NaCl solutions of various concentrations or from 10(-3) M Tris buffer. After completing a bilayer, periodic variations in the apparent zeta potential between positive and negative values were observed for multilayers terminated by PAH and PSS, respectively. These limiting zeta potential values correlated quite well with the zeta potential of the polymers in the bulk. The stability of polyelectrolyte films against prolonged washing (reaching 26 h) also was determined using the streaming potential method. It was demonstrated that the PSS layer was considerably more resistant to washing, compared to the PAH layer. It was concluded that the experimental data were consistent with the model postulating particle-like adsorption of polyelectrolytes with little chain interpenetration. It also was concluded that due to high sensitivity, the electrokinetic method applied can be effectively used for quantitative studies of polyelectrolyte adsorption, desorption, and reconformation.

Adsorption↗

PubMed2000

Lipari-Szabo mapping: A graphical approach to Lipari-Szabo analysis of NMR relaxation data using reduced spectral density mapping.

In this paper, we explore connections between the Lipari-Szabo formalism and reduced spectral density mapping, and show how spectral density estimates can be associated with Lipari-Szabo parameters via a simple geometric construction which we call Lipari-Szabo mapping. This relationship can be used to estimate Lipari-Szabo parameters from spectral density estimates without the need for nonlinear optimization, and to perform 'model selection' in a graphical manner. The Lipari-Szabo map also provides insight into the Lipari-Szabo model, and allows us to determine when a given set of experimental spectral densities are inconsistent with the Lipari-Szabo formalism. Practical applications of Lipari-Szabo mapping in conjunction with more traditional analysis methods are discussed.

Anisotropy↗

PubMed2000

Anaerobic biodegradation of sugar beet pulp.

Sugar beet pulp is a by-product of sugar production and consists mainly of cellulose, hemicellulose and pectin. Its composition is suitable for biological degradation. A possible alternative for the utilization of this material (besides cattle feeding) can be anaerobic methanogenic degradation. It has an additional advantage--biogas production. Beet pulp was treated by a two-step anaerobic process. The first step consisted of hydrolysis and acidification. The second step was methanogenesis. In this paper, observation of the process of anaerobic degradation and determination of optimal parameters is discussed. A laboratory-scale model for sugar beet pulp anaerobic biodegradation was operated. Results of model performance have shown very good pulp digestion characteristics. In addition, high efficiency removal of organic matter was achieved. Methane yield was over 0.360 m3 kg(-1) dried pulp and excess sludge production was 0.094 g per gram COD added.

Anaerobiosis↗

PubMed2002

Prediction of leachate level in Kimpo metropolitan landfill site by total water balance.

Kimpo metropolitan landfill has received various kinds of wastes since January 1992. The leachate level was measured to be 10.3 m in May 1995 and the level increased to 12.2 m in August 1996. Therefore, to prove the reason for the increasing leachate level, we calibrated hydraulic conductivity of each waste and intermediate layer using the HELP (Hydrologic Evaluation of Landfill Performance) model. The leachate generation data measured from February 1993 to October 1995 was used in the model calibration. As a result of a model calibration, we obtained an average infiltration ratio and used this in analysis of the total water balance to predict elevation of leachate level. Main causes of the elevation of the leachate level were the high water content of the waste and the degradation of the leachate-drainage system caused by the subsidence of a natural barrier layer.

Calibration↗

PubMed1996

The relationship between vivid description, emotional arousal, and in-session resolution of problematic reactions.

The relationships among clients' descriptions of external events, emotional arousal, and resolution of problematic reactions was examined. Clients (n = 12) explored problematic reactions with their therapists on 2 separate occasions. It was found that (a) resolution sessions, in contrast to nonresolution sessions, were characterized by high levels of referential activity (W. Bucci, 1985) when clients described problematic situations followed immediately by the differentiation of an emotional reaction by clients and (b) clients reported a change in mood immediately after the vivid descriptions of problematic situations. The findings highlight the role that vivid description can play in promoting clients' emotional arousal during the session and provide preliminary evidence for the validity of the performance model (L. N. Rice & E. P. Saperia, 1984).

Adult↗

PubMed2000

Contextual control over conditioned responding in a latent inhibition paradigm.

We used 1-, 2-, and 3-context designs to study the control exerted by contexts over freezing in rats exposed to a conditioned stimulus (CS) in advance of its pairing with a shock unconditioned stimulus. The latent inhibition observed when preexposure, conditioning, and testing occurred in the same context was attenuated if preexposure occurred in a different context to conditioning and testing. Latent inhibition (i.e., attenuated performance) was restored in a CS-specific manner if preexposure and testing occurred in the same context and conditioning in a different one. Latent inhibition was also reduced by a long retention interval but remained specific for a particular context-CS relation. Finally, CS preexposure resulted in contextual control over the expression of excitatory conditioned performance. The results are discussed in terms of memory, associative, and associative-performance models of CS-preexposure effects.

Animals↗

PubMed2006

The soft constraints hypothesis: a rational analysis approach to resource allocation for interactive behavior.

Soft constraints hypothesis (SCH) is a rational analysis approach that holds that the mixture of perceptual-motor and cognitive resources allocated for interactive behavior is adjusted based on temporal cost-benefit tradeoffs. Alternative approaches maintain that cognitive resources are in some sense protected or conserved in that greater amounts of perceptual-motor effort will be expended to conserve lesser amounts of cognitive effort. One alternative, the minimum memory hypothesis (MMH), holds that people favor strategies that minimize the use of memory. SCH is compared with MMH across 3 experiments and with predictions of an Ideal Performer Model that uses ACT-R's memory system in a reinforcement learning approach that maximizes expected utility by minimizing time. Model and data support the SCH view of resource allocation; at the under 1000-ms level of analysis, mixtures of cognitive and perceptual-motor resources are adjusted based on their cost-benefit tradeoffs for interactive behavior.

Cognition↗

PubMed1988

Pharmacokinetics and safety of high-dose oral acyclovir for suppression of cytomegalovirus disease after renal transplantation.

The pharmacokinetics and safety of high-dose oral acyclovir for suppression of cytomegalovirus disease were evaluated in 12 patients undergoing renal transplantation. A 12-week course beginning 24 hours before transplantation was administered in doses of 800 to 3200 mg/day based on renal function. Acyclovir plasma concentrations were measured by RIA on posttransplant days 1 or 2 and 5, 6, or 7. Mean peak and trough concentrations on days 5, 6 or 7 were 25 and 18 mumol/L, respectively. The pharmacokinetic model predicted acyclovir concentrations with a precision of 4.1 mumol/L and bias of -1.19 mumol/L. Estimates of individual pharmacokinetic parameters were consistent with literature and a priori values. Two of six adverse events were attributable to acyclovir; both resolved with dose modification. The dosage adjustment scheme and pharmacokinetic model performed well, allowing us to safely administer high-dose oral acyclovir immediately after renal transplantation. We are proceeding with a placebo-controlled study to assess efficacy for suppression of posttransplant cytomegalovirus disease.

Acyclovir↗

PubMed2006

The connecting tubule is the main site of the furosemide-induced urinary acidification by the vacuolar H+-ATPase.

Final urinary acidification is achieved by electrogenic vacuolar H(+)-ATPases expressed in acid-secretory intercalated cells (ICs) in the connecting tubule (CNT) and the cortical (CCD) and initial medullary collecting duct (MCD), respectively. Electrogenic Na(+) reabsorption via epithelial Na(+) channels (ENaCs) in the apical membrane of the segment-specific CNT and collecting duct cells may promote H(+)-ATPases-mediated proton secretion by creating a more lumen-negative voltage. The exact localization where this supposed functional interaction takes place is unknown. We used several mouse models performing renal clearance experiments and assessed the furosemide-induced urinary acidification. Increasing Na(+) delivery to the CNT and CCD by blocking Na(+) reabsorption in the thick ascending limb with furosemide enhanced urinary acidification and net acid excretion. This effect of furosemide was abolished with amiloride or benzamil blocking ENaC action. In mice deficient for the IC-specific B1 subunit of the vacuolar H(+)-ATPase, furosemide led to only a small urinary acidification. In contrast, in mice with a kidney-specific inactivation of the alpha subunit of ENaC in the CCD and MCD, but not in the CNT, furosemide alone and in combination with hydrochlorothiazide induced normal urinary acidification. These results suggest that the B1 vacuolar H(+)-ATPase subunit is necessary for the furosemide-induced acute urinary acidification. Loss of ENaC channels in the CCD and MCD does not affect this acidification. Thus, functional expression of ENaC channels in the CNT is sufficient for furosemide-stimulated urinary acidification and identifies the CNT as a major segment in electrogenic urinary acidification.

Acid-Base Equilibrium↗

PubMed1991

The fetal mandible measurement: an objective determination of fetal jaw size.

The sonographic diagnosis of micrognathia has been limited by the lack of an objective measurement of the fetal mandible. A cross-sectional study of 134 normal patients of known gestational age between 14 and 39 weeks' gestation was performed. Models to predict mandible length based on gestational age, biparietal diameter, head circumference or femur length were derived by least squares regression analysis. The 95% prediction limits were also derived. Utilization of these curves generated from a normal population should allow for a more sensitive and reproducible method to diagnose micrognathia in the fetus.

Journal Article↗

PubMed1999

Individual growth patterns in the first trimester: evidence for difference in embryonic and fetal growth rates.

OBJECTIVE: To evaluate individual fetal growth during the first trimester in pregnancies resulting from spontaneous and in vitro fertilization (IVF). METHODS: The growth of 11 fetuses conceived by spontaneous fertilization (known dates of ovulation) in nine patients and 15 fetuses conceived by IVF in 12 patients were evaluated at weekly intervals from 6 weeks, menstrual age, to 14 weeks. Fetal length was determined at each examination. Measures of fetal length included the crown-rump length (CRL), maximum straight line length (MSLL) and maximum axial length (MAL). Comparisons of CRL and MSLL to MAL were carried out. The MSLL was used as the measure of length except when the MAL was available. Linear and quadratic functions were fitted to the complete data sets of individual fetuses in the two groups. Individual data sets from ten fetuses in each group were then divided into early and late growth phases, and linear functions were fitted to each data subset. Start points and pivotal points for each fetus were estimated from the coefficients of these two functions. Growth in these two groups of fetuses was compared, on the basis of slope values. RESULTS: Evaluation of length measures indicated that, before 8 weeks, only MSLL could be measured. After 8 weeks, all three measures could be obtained, with the MAL being the largest. Both the linear and quadratic models performed well with individual data sets (mean R2(+/- SD): linear 98.1 (1.0)%; quadratic 99.4 (0.4)%), with no differences found between spontaneous and IVF groups (maximum possible differences in mean slopes (95% probability): 5-8%). Similar findings were obtained for the early and late growth phase data subsets. Slope values in the early and late growth phases showed low variability (CV: early 13.5%; late 11.6%), but were significantly different (early 0.72 (+/- 0.10 SD) cm/week; late 1.21 (+/- 0.14 SD) cm/week). The mean start point was 5.9 (+/- 0.3 SD) weeks' menstrual age, while the mean pivotal point was 9.2 (+/- 0.7 SD) weeks, menstrual age. CONCLUSIONS: First-trimester growth studies in individual fetuses indicate that there is a change in length growth rate between 9 and 10 weeks, menstrual age. This is consistent with a shift in development from organogenesis to growth. These results can be used for more accurate assessment of first-trimester growth and may aid in the detection of fetal problems that manifest themselves as growth abnormalities.

Anthropometry↗

PubMedDate not supplied

Glutathione S-transferase GSTM1 and GSTT1 genotypes in ovarian cancer: association with p53 expression and survival.

The objective of this study was to determine whether the association between GSTM1 null/GSTTI null and survival in ovarian cancer is mediated by the influence of these genes on p53 expression. In 81 women with pure invasive ovarian cancer, GSTM1 null and GSTT1 null genotypes were identified using polymerase chain reaction and p53 expression was assessed using immunohistochemistry. The association of these factors with survival was examined using Cox's proportional hazards regression models. Performance status (P < 0.001), operative stage (P = 0.004), residual disease (P = 0.001), histologic subtype (P = 0.05), tumor grade (P = 0.007), and the combined GSTMI null/GSTTl null genotype (P = 0.023) were all individually associated with survival. p53 expression was not associated with survival (P = 0.45). In a multivariate analysis, the effects of GSTM1 null/GSTT1 null on survival were lost when residual disease and tumor grade were included. The effects of p53 expression on survival were unchanged when residual disease, tumor grade, operative stage, and performance score were included. GSTM1 null/GSTT1null did not influence the effects of p53 expression on survival and vice versa. The GSTM1 null/GSTT1 null genotype was associated with response to primary chemotherapy (P = 0.007) but p53 expression was not. We conclude that the association of GSTM1 null/GSTTl null with survival appears to be mediated through different mechanisms to p53 expression in ovarian cancer and in addition, may be a better predictor of outcome.

Adult↗