Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.

Molecular, kinetic, thermodynamic, and structural analyses of Mycobacterium tuberculosis hisD-encoded metal-dependent dimeric histidinol dehydrogenase (EC 1.1.1.23)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Using a one-dimensional lattice applied to the thermodynamic study of DNA

In this work it is analyzed a one-dimensional lattice which is composed by mass-spring systems with one additional Rosen-Morse potential on site. This kind of lattice is used to study thermodynamic properties of DNA, especially its thermal denaturation. on the context of this work, the Rosen-Morse potential simulates hydrogen bonds between double strands of the molecule. From the graphic of the average stretching of base pairs versus temperature it is possible to observe the thermal denaturation of the system. This result shows that it is possible to obtain phase transition with an asymmetric potential without an infinite barrier.

Thermodynamic analysis of a non linear lattice

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Quantum states, thermodynamic limits, and entropy in M theory

We discuss the matching of the BPS part of the spectrum for a (super) membrane, which gives the possibility of getting the membrane's results via string calculations. In the small coupling limit of M theory the entropy of the system coincides with the standard entropy of type IIB string theory (including the logarithmic correction term). The thermodynamic behavior at a large coupling constant is computed by considering M theory on a manifold with a topology T-2 x R-9. We argue that the finite temperature partition functions (brane Laurent series for p not equal 1) associated with the BPS p-brane spectrum can be analytically continued to well-defined functionals. It means that a finite temperature can be introduced in brane theory, which behaves like finite temperature field theory. In the limit p --> 0 (point particle limit) it gives rise to the standard behavior of thermodynamic quantities.

Entropy and thermodynamic limits in M-theory

The matching of the BPS part of the (super) membrane's spectrum enables one to obtain membrane's results via string calculations. We compute the thermodynamic behavior at large coupling constant by considering M-theory on a manifold with topology T-2 X R-9. In the small coupling limit of M-theory the entropy coincides with the standard entropy of type IIB strings. We claim that the finite temperature partition functions associated with BPS p-brane spectrum can be analytically continued to well-defined functionals. This means that finite temperature can be introduced in brane theory. For the point particle limit (p --> 0) the entropy has the standard behavior of thermodynamic quantities.

Thermodynamic properties of water sorption of jackfruit (Artocarpus heterophyllus Lam.) as a function of moisture content

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Thermodynamic and quality properties of lemon juice powder as affected by maltodextrin and Arabic gum

Sorption isotherms of lemon juice (LE) powders with and without additives-18% maltodextrin (MA) or 18% gum Arabic (GA) were determined at 20-50 degrees C. Addition of additives was shown to affect the isotherms in such a way that, at the same water activity, samples LE + GA and LE + MA presented lower equilibrium moisture content and were not so affected by varying temperature. The net isosteric heats of sorption of juice powders with additives were higher (less negative) than those of lemon juice powders, suggesting that there are more active polar sites in the product without addition of GA or MA. In general, the quality properties decreased with the addition of maltodextrin and gum arabic and it was obtained similar values for LE + GA and LE + MA.

Thermodynamic properties applied to the sorption isotherms of kiwifruit

The net isosteric heat and entropy of water sorption were calculated for kiwifruit, based on sorption isotherms obtained by the static gravimetric method at different temperatures (20 to 70 degreesC). The Guggenheim-Anderson-deBoer equation was fitted to the experimental data, using direct non-linear regression analysis; the agreement between experimental and calculated values was satisfactory. The net isosteric heat of sorption was estimated from equilibrium sorption data, using the Clausius-Clapeyron equation. Isosteric heats of sorption were found to increase with increasing temperature and could be well adjusted by an exponential relationship. The enthalpy-entropy compensation theory was applied to sorption isotherms and plots of DeltaH versus DeltaS provided the isokinetic temperature, T-B = 450.9 +/- 7.7 K, indicating an enthalpy-controlled desorption process over the whole range of moisture content considered.

Thermodynamic analysis of the cogeneration system expansion in a sugar-alcohol factory

In this work it was performed energetic and exergetic analyses of three thermal plants to assessment a cogeneration system in expansion of a sugar-alcohol factory. The initial configuration considered is constituted by a low pressure steam generator, single stage steam turbines for electricity generation and crusher, shredder and mills with mechanical driving. In the intermediary configuration, the low pressure steam generator was substituted by another which generates steam at higher pressure and higher temperature, the steam turbines for electricity generation were substituted by a multiple stages extraction-condensation turbine and the other steam turbines were maintained. The final configuration consists in the substitution of these last turbines by electrical motors. Thermodynamic analyses were performed to evaluate the equipment and the overall plants efficiencies to permit a comparison among the plants. Besides of this, some important parameters of the sugar-alcohol factories were calculated.

Effect of maltodextrin and arabic gum in water vapor sorption thermodynamic properties of vacuum dried pineapple pulp powder

Moisture equilibrium data of pineapple pulp (PP) powders with and without additives - 18% maltodextrin (MD) or 18% gum Arabic (GA) - were determined at 20, 30, 40 and 50 degrees C by using the static gravimetric method in a water activity range of 0.06-0.90. The obtained isotherms were sigmoid, typical type 111, and the Guggenhein-Anderson-de Boer (GAB) model was fitted to the experimental data of equilibrium moisture content versus water activity. Addition of additives was shown to affect the isotherms in such a way that, at the same water activity, samples PP + GA and PP + MD presented lower equilibrium moisture content and were not so affected by varying temperature. The net isosteric heats of sorption of pulp powders with additives were higher (less negative) than those of pineapple pulp powders, suggesting that there are more active polar sites in the product without addition of GA or MD. An empirical exponential relationship could describe the heat of sorption dependence on the material moisture content. (C) 2007 Elsevier Ltd. All rights reserved.

Thermodynamic and economic analyses of a Brazilian natural gas thermal power plant

In this work, thermodynamic and economic analyses are applied to a Brazilian thermal power plant operating with natural gas. The analyses are performed in two cases: the current configuration and the future configuration. The current configuration is constituted by four gas turbines which operate in open cycle. The future configuration is obtained by a plant repowering by addition of four recovery boilers, two steam turbines and others equipment and accessories necessary to operate in combined cycle. In order to obtain the performance parameters, energetic and exergetic analyses for each case considered are carried out. on the other hand, thermoeconomic analysis provides means to evaluate the influences of the capital and fuel costs in the composition of the electricity costs. Techniques of investment analysis are also applied to the new configuration and from the results obtained it is possible to verify the advantages of the modifications.

Thermodynamic aspects of ion intercalation in KhFek[Fe(CN)(6)](l)center dot mH(2)O compounds: Application to the Everit's salt/Prussian Blue transition

The K+ reversible processes for ion exchange in KhFek[Fe(CN)(6)](l)center dot mH(2)O host compounds (Prussian Blue) were thermodynamically analyzed. A thermodynamic approach was established and developed based on the consideration of a lattice-gas model where the electronic contribution to the chemical potential is neglected and the ion-host interaction is not considered. The occupation fraction of the intercalation process was calculated from the kinetic parameters obtained through ac-electrogravimetry in a previous paper. In this way, the mass potential transfer function introduces a new way to evaluate the thermodynamic aspect of intercalation. Finally, based on the thermodynamic approach, the energy used to put each K+ ion into the host material was calculated. The values were shown to be in good agreement with the values obtained through transient techniques, for example, cyclic voltammetry. As a result, this agreement between theory and experimental data validates the thermodynamic approach considered here, and for the first time, the thermodynamic aspects of insertion were considered for mixed valence materials.

Thermodynamic models for water sorption by grape skin and pulp

The enthalpy-entropy compensation theory was applied to water sorption for grapes of Italy variety. The moisture sorption isotherms were analyzed using the static gravimetric method at 35, 40, 50, 60, 70 and 75 degrees C. For isotherms construction, the skin and pulp of the grape were used separately and it was possible to observe significant differences. The GAB equation was fitted to the experimental data, using direct nonlinear regression analysis; the agreement between experimental and calculated values was satisfactory. The net isosteric heat or enthalpy of water sorption, determined from the equilibrium sorption data, showed a different behavior when compared with other works, as it was obtained for skin and pulp separately. Plots of Delta h vs Delta S for skin and pulp provided the isokinetic temperatures T-Bs = 423.2 +/- 27.6 K and T-Bp = 424.5 +/- 25.3 K, respectively, indicating an enthalpy-controlled desorption process over the whole range of moisture content considered.