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C Vega

Publications and source records attributed to C Vega.

At least 19 recordsLinked to original sources
PubMed2007

Solubility of KF and NaCl in water by molecular simulation.

The solubility of two ionic salts, namely, KF and NaCl, in water has been calculated by Monte Carlo molecular simulation. Water has been modeled with the extended simple point charge model (SPC/E), ions with the Tosi-Fumi model and the interaction between water and ions with the Smith-Dang model. The chemical potential of the solute in the solution has been computed as the derivative of the total free energy with respect to the number of solute particles. The chemical potential of the solute in the solid phase has been calculated by thermodynamic integration to an Einstein crystal. The solubility of the salt has been calculated as the concentration at which the chemical potential of the salt in the solution becomes identical to that of the pure solid. The methodology used in this work has been tested by reproducing the results for the solubility of KF determined previously by Ferrario et al. [J. Chem. Phys. 117, 4947 (2002)]. For KF, it was found that the solubility of the model is only in qualitative agreement with experiment. The variation of the solubility with temperature for KF has also been studied. For NaCl, the potential model used predicts a solubility in good agreement with the experimental value. The same is true for the hydration chemical potential at infinite dilution. Given the practical importance of solutions of NaCl in water the model used in this work, whereas simple, can be of interest for future studies.

Computer Simulation↗
PubMed2006

A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate.

We have obtained the excess chemical potential of methane in water, over a broad range of temperatures, from computer simulation. The methane molecules are described as simple Lennard-Jones interaction sites, while water is modeled by the recently proposed TIP4P/2005 model. We have observed that the experimental values of the chemical potential are not reproduced when using the Lorentz-Berthelot combining rules. However, we also noticed that the deviation is systematic, suggesting that this may be corrected. In fact, by introducing positive deviations from the energetic Lorentz-Berthelot rule to account indirectly for the polarization methane-water energy, we are able to describe accurately the excess chemical potential of methane in water. Thus, by using a model capable of describing accurately the density of pure water in a wide range of temperatures and by deviating from the Lorentz-Berthelot combining rules, it is possible to reproduce the properties of methane in water at infinite dilution. In addition, we have applied this methane-water potential to the study of the solid methane hydrate structure, commonly denoted as sI, and find that the model describes the experimental value of the unit cell of the hydrate with an error of about 0.2%. Moreover, we have considered the effect of the amount of methane contained in the hydrate. In doing so, we determine that the presence of methane increases slightly the value of the unit cell and decreases slightly the compressibility of the structure. We also note that the presence of methane increases greatly the range of pressures where the sI hydrate is mechanically stable.

Journal Article↗
PubMed2006

Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice.

The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice and can be considered as modified versions of the TIP4P model. By design TIP4P reproduces the vaporization enthalpy of water at room temperature, whereas TIP4P/Ew and TIP4P/2005 match the temperature of maximum density and TIP4P/ice the melting temperature of water. Recently, the melting point for each of these models has been computed, making it possible for the first time to compute the complete vapor-liquid equilibria curve from the triple point to the critical point. From the coexistence results at high temperature, it is possible to estimate the critical properties of these models. None of them is capable of reproducing accurately the critical pressure or the vapor pressures and densities. Additionally, in the cases of TIP4P and TIP4P/ice the critical temperatures are too low and too high, respectively, compared to the experimental value. However, models accounting for the density maximum of water, such as TIP4P/Ew and TIP4P/2005 provide a better estimate of the critical temperature. In particular, TIP4P/2005 provides a critical temperature just 7 K below the experimental result as well as an extraordinarily good description of the liquid densities from the triple point to the critical point. All TIP4P-like models present a ratio of the triple point temperature to the critical point temperature of about 0.39, compared with the experimental value of 0.42. As is the case for any effective potential neglecting many body forces, TIP4P/2005 fails in describing simultaneously the vapor and the liquid phases of water. However, it can be considered as one of the best effective potentials of water for describing condensed phases, both liquid and solid. In fact, it provides a completely coherent view of the phase diagram of water including fluid-solid, solid-solid, and vapor-liquid equilibria.

Journal Article↗
PubMed2006

Invited review: spray-dried dairy and dairy-like emulsions--compositional considerations.

Milk constituents [caseins, whey proteins (WP), lactose, and anhydrous milk fat] are used widely in the manufacture of dehydrated dairy and dairy-like emulsions. When sodium caseinate- (NaCas) and WP-stabilized emulsions with an oil-to-protein ratio ranging from 0.25 to 5 are dehydrated, NaCas is a more effective encapsulant than WP because of its superior emulsifying properties and resistance to heat denaturation. Denaturation degree of WP during drying has been associated with increased powder surface fat and larger droplet size after reconstitution. Encapsulation of NaCas-stabilized emulsions improves in the presence of lactose; powder surface fat was reduced from 30 to <5% when lactose was added at a 1:1 ratio to NaCas in an emulsion containing 30% (wt/wt) oil. This has been related to the ability of lactose to form solid-like (or glassy) capsules during sudden dehydration. Encapsulation of WP-stabilized emulsions is not improved by addition of lactose, although there are conflicting reports in the literature. Storage stability of dehydrated dairy-like emulsions is strongly linked to lactose crystallization as release of encapsulated material occurs during storage at high relative humidities (e.g., 75%). The use of alternative carbohydrates as "matrix-forming" materials (such as maltodextrins or gum arabic) improves storage stability but compromises the emulsion droplet size after reconstitution. The composition of the powder surface has been recognized as a key parameter in dehydrated emulsion quality. It is the chemical composition of the powder surface that dictates the behavior of the bulk in terms of wettability, flowability, and stability. Analyses, using electron spectroscopy for chemical analysis of the surface of industrial milk powders and dehydrated emulsions that mimicked the composition of milk, showed that powder surface is covered mainly by fat, even when the fat content is very low (18 and 99% surface fat coverage for skim milk and whole milk powders, respectively). The functional properties of milk constituents during emulsion dehydration are far from being thoroughly understood; future research needs include a) the encapsulation properties of pure micellar casein; b) a deeper understanding of colloidal phenomena (such as changes in the oil-water and air-oil interfaces) that occur before, during, and after dehydration, which ultimately define emulsion stability after drying; and c) reconciliation of the current different views on powder surface composition.

Animals↗
PubMed2005

A general purpose model for the condensed phases of water: TIP4P/2005.

A potential model intended to be a general purpose model for the condensed phases of water is presented. TIP4P/2005 is a rigid four site model which consists of three fixed point charges and one Lennard-Jones center. The parametrization has been based on a fit of the temperature of maximum density (indirectly estimated from the melting point of hexagonal ice), the stability of several ice polymorphs and other commonly used target quantities. The calculated properties include a variety of thermodynamic properties of the liquid and solid phases, the phase diagram involving condensed phases, properties at melting and vaporization, dielectric constant, pair distribution function, and self-diffusion coefficient. These properties cover a temperature range from 123 to 573 K and pressures up to 40,000 bar. The model gives an impressive performance for this variety of properties and thermodynamic conditions. For example, it gives excellent predictions for the densities at 1 bar with a maximum density at 278 K and an averaged difference with experiment of 7 x 10(-4) g/cm3.

Chemical Phenomena↗
PubMed2005

Relation between the melting temperature and the temperature of maximum density for the most common models of water.

Water exhibits a maximum in density at normal pressure at 4 degrees above its melting point. The reproduction of this maximum is a stringent test for potential models used commonly in simulations of water. The relation between the melting temperature and the temperature of maximum density for these potential models is unknown mainly due to our ignorance about the melting temperature of these models. Recently we have determined the melting temperature of ice I(h) for several commonly used models of water (SPC, SPC/E, TIP3P, TIP4P, TIP4P/Ew, and TIP5P). In this work we locate the temperature of maximum density for these models. In this way the relative location of the temperature of maximum density with respect to the melting temperature is established. For SPC, SPC/E, TIP3P, TIP4P, and TIP4P/Ew the maximum in density occurs at about 21-37 K above the melting temperature. In all these models the negative charge is located either on the oxygen itself or on a point along the H-O-H bisector. For the TIP5P and TIP5P-E models the maximum in density occurs at about 11 K above the melting temperature. The location of the negative charge appears as a geometrical crucial factor to the relative position of the temperature of maximum density with respect to the melting temperature.

Journal Article↗
PubMed2005

A potential model for the study of ices and amorphous water: TIP4P/Ice.

The ability of several water models to predict the properties of ices is discussed. The emphasis is put on the results for the densities and the coexistence curves between the different ice forms. It is concluded that none of the most commonly used rigid models is satisfactory. A new model specifically designed to cope with solid-phase properties is proposed. The parameters have been obtained by fitting the equation of state and selected points of the melting lines and of the coexistence lines involving different ice forms. The phase diagram is then calculated for the new potential. The predicted melting temperature of hexagonal ice (Ih) at 1 bar is 272.2 K. This excellent value does not imply a deterioration of the rest of the properties. In fact, the predictions for both the densities and the coexistence curves are better than for TIP4P, which previously yielded the best estimations of the ice properties.

Journal Article↗
PubMed2005

The melting temperature of the most common models of water.

The melting temperature of ice I(h) for several commonly used models of water (SPC, SPC/E,TIP3P,TIP4P, TIP4P/Ew, and TIP5P) is obtained from computer simulations at p = 1 bar. Since the melting temperature of ice I(h) for the TIP4P model is now known [E. Sanz, C. Vega, J. L. F. Abascal, and L. G. MacDowell, Phys. Rev. Lett. 92, 255701 (2004)], it is possible to use the Gibbs-Duhem methodology [D. Kofke, J. Chem. Phys. 98, 4149 (1993)] to evaluate the melting temperature of ice I(h) for other potential models of water. We have found that the melting temperatures of ice I(h) for SPC, SPC/E, TIP3P, TIP4P, TIP4P/Ew, and TIP5P models are T = 190 K, 215 K, 146 K, 232 K, 245 K, and 274 K, respectively. The relative stability of ice I(h) with respect to ice II for these models has also been considered. It turns out that for SPC, SPC/E, TIP3P, and TIP5P the stable phase at the normal melting point is ice II (so that ice I(h) is not a thermodynamically stable phase for these models). For TIP4P and TIP4P/Ew, ice I(h) is the stable solid phase at the standard melting point. The location of the negative charge along the H-O-H bisector appears as a critical factor in the determination of the relative stability between the I(h) and II ice forms. The methodology proposed in this paper can be used to investigate the effect upon a coexistence line due to a change in the potential parameters.

Journal Article↗
PubMed2005

A new pharmacological screening assay with Trypanosoma cruzi epimastigotes expressing beta-galactosidase.

We have developed a new pharmacological screening assay for epimastigotes of Trypanosoma cruzi (clone CL-B5) that express the Escherichia coli LacZ gene. The assay is based on determining the activity of the cytoplasmic beta-galactosidase released into the culture on membrane lysis in the presence of the substrate chlorophenol red beta-D-galactopyranoside (CPRG). The experimental conditions were adjusted to find those in which the relationship between epimastigote number and CPRG absorbance was linear over the widest possible range. Absorbance was significantly correlated with the number epimastigote from 5x10(3) to 1.2x10(6) parasites/ml (r=0.98, P<0.01). The optimal final concentration of CPRG was 200 microM and the optimal incubation period was 6 h when parasites were incubated for 3 days. Once the assay was standardized, the trypanocidal activities of nifurtimox and benznidazole were determined both by CPRG assay and microscopic counting, demonstrating the methods utility for drug-screening. The efficacy obtained was comparable to that obtained with the manual method.

Animals↗
PubMed2004

Mild sustained and intermittent hypoxia induce apoptosis in PC-12 cells via different mechanisms.

Episodic hypoxia, a characteristic feature of obstructive sleep apnea, induces cellular changes and apoptosis in brain regions associated with neurocognitive function. To investigate whether mild, intermittent hypoxia would induce more extensive neuronal damage than would a similar degree of sustained hypoxia, rat pheochromocytoma PC-12 neuronal cells were subjected to either sustained (5% O(2)) or intermittent (alternating 5% O(2) 35 min, 21% O(2) 25 min) hypoxia for 2 or 4 days. Quantitative assessment of apoptosis showed that while mild sustained hypoxia did not significantly increase cell apoptosis at 2 days (1.31 +/- 0.29-fold, n = 8; P = NS), a significant increase in apoptosis occurred after 4 days (2.25 +/- 0.4-fold, n = 8; P < 0.002), without increased caspase activation. Furthermore, caspase inhibition with the general caspase inhibitor N-benzyloxycarbonyl-Val-Ala-Asp-fluoromethyl ketone (Z-VAD-FMK) did not modify sustained hypoxia-induced apoptosis. In contrast, mild, intermittent hypoxia induced significant increases in apoptosis at 2 days (3.72 +/- 1.43-fold, n = 8; P < 0.03) and at 4 days (4.57 +/- 0.82-fold, n = 8; P < 0.001) that was associated with enhanced caspase activity and attenuated by Z-VAD-FMK pretreatment. We conclude that intermittent hypoxia induces an earlier and more extensive apoptotic response than sustained hypoxia and that this response is at least partially dependent on caspase-mediated pathways. In contrast, caspases do not seem to play a role in sustained hypoxia-induced apoptosis. These findings suggest that different signaling pathways are involved in sustained and intermittent hypoxia-induced cell injury and may contribute to the understanding of differential brain susceptibility to sustained and intermittent hypoxia.

Animals↗
PubMed2004

Tracing the phase diagram of the four-site water potential (TIP4P).

We present here the phase diagram for one of the most popular water models, the four-point transferable intermolecular potential (TIP4P) model. We show that TIP4P model, does indeed provide a qualitatively correct description of the phase diagram of water. The melting line of the five-point transferable intermolecular potential (TIP5P) at low pressures is also presented.

Letter↗
PubMed2004

Phase diagram of water from computer simulation.

The phase diagram of water as obtained from computer simulations is presented for the first time for two of the most popular models of water, TIP4P and SPC/E. This Letter shows that the prediction of the phase diagram is an extremely stringent test for any water potential function, and that it may be useful in developing improved potentials. The TIP4P model provides a qualitatively correct description of the phase diagram, unlike the SPC/E model which fails in this purpose. New behavior not yet observed experimentally is predicted by the simulations: the existence of metastable reentrant behavior in the melting curves of the low density ices (I,III,V) such that it could be possible to transform them into amorphous phases by adequate changes in pressure.

Journal Article↗
PubMed2004

Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: comparison with flexible models.

The global phase behavior (i.e., vapor-liquid and fluid-solid equilibria) of rigid linear Lennard-Jones (LJ) chain molecules is studied. The phase diagrams for three-center and five-center rigid model molecules are obtained by computer simulation. The segment-segment bond lengths are L = sigma, so that models of tangent monomers are considered in this study. The vapor-liquid equilibrium conditions are obtained using the Gibbs ensemble Monte Carlo method and by performing isobaric-isothermal NPT calculations at zero pressure. The phase envelopes and critical conditions are compared with those of flexible LJ molecules of tangent segments. An increase in the critical temperature of linear rigid chains with respect to their flexible counterparts is observed. In the limit of infinitely long chains the critical temperature of linear rigid LJ chains of tangent segments seems to be higher than that of flexible LJ chains. The solid-fluid equilibrium is obtained by Gibbs-Duhem integration, and by performing NPT simulations at zero pressure. A stabilization of the solid phase, an increase in the triple-point temperature, and a widening of the transition region are observed for linear rigid chains when compared to flexible chains with the same number of segments. The triple-point temperature of linear rigid LJ chains increases dramatically with chain length. The results of this work suggest that the fluid-vapor transition could be metastable with respect to the fluid-solid transition for chains with more than six LJ monomer units.

Journal Article↗
PubMed2003

A new successful therapy for fetal chylothorax by intrapleural injection of maternal blood.

We present two cases of fetal chylothorax and hydrops diagnosed at 20 weeks' gestation, both of which underwent successful intrauterine treatment. In Case 1, a transient, near total resolution began 2 weeks after an iatrogenic hemothorax following a second thoracocentesis performed at 24 + 6 weeks. Because of pleural fluid reaccumulation, a Cesarean section was performed at 36 weeks. The 3805-g female neonate was admitted to neonatal intensive care but was discharged 50 days later in a healthy condition. In Case 2, resolution occurred after a third thoracocentesis and a second pleural injection of maternal blood, performed at 26 weeks. A 2660-g female neonate was delivered vaginally at 38 weeks. The infant remained asymptomatic and was discharged aged 4 days. Our experience suggests a possible useful role of intrapleural blood injection for the treatment of fetal chylothorax.

Adult↗
PubMed2003

Glutamate agonists release excitatory aminoacids from rat astrocytes.

Astrocytes release glutamate (Glu) by the mobilisation of intracellular concentrations of Ca++. The rationale of the present work was to test whether Glu and its agonists, known to affect intracellular Ca++ content via the activation of metabotropic and ionotropic receptors, could modulate the astrocytic release of excitatory aminoacids. NMR experiments showed that Glu released uniformly labelled [13C] Glu in the incubation medium of rat astrocytes in primary cultures. Further experiments confirmed this finding and showed that the incubation of these cells with agonists and antagonists of Glu ionotropic and metabotropic receptors, produced a different modulation of Glu and aspartate release. The observed activations of the various receptors suggest a complex modulation of the release of the excitatory aminoacids. Such a release of is interpreted in terms of metabolic microzonation.

Animals↗
PubMed2001

Isotropic-nematic phase transition: Influence of intramolecular flexibility using a fused hard sphere model.

The role of flexibility on the liquid crystal isotropic-nematic phase transition has been studied by means of Monte Carlo simulation. We present equations of state for the isotropic-nematic branches and, in the isotropic phase, numerically calculated values for the virial coefficients B2, B3, and B4. We have studied two models: 11 hard sphere monomers fused in a linear configuration with a reduced bond length of 0.6 and a 15-monomer version of this model in which monomers at one end of the chain become flexible. We have observed spontaneous nematic liquid crystal formation for both of the fully rigid models, and also for models with up to six flexible monomers in the tail. We conclude that molecular flexibility has a strongly destabilizing effect on the nematic phase. This is probably due to the decrease in shape anisotropy that flexible tails allow.

Journal Article↗
PubMed2000

Order-disorder transition in the solid phase of a charged hard sphere model.

We investigate the solid phases of the restricted primitive model (RPM). Monte Carlo simulations show the existence of an order-disorder transition from a substitutionally disordered face centered cubic lattice (fcc) to a new ordered fcc structure which is proposed as the ground state of the RPM at the close packing density. Our results suggest that the new phase might turn out in a new triple point in the RPM phase diagram involving three solid phases: CsCl, fcc ordered and fcc disordered structures. The order-disorder transition is also studied using the cell theory. The theory shows good agreement with the simulation results and suggests that the transition is weakly first order.

Journal Article↗