Two Isomers of C60F48: Computed Inter-isomeric Equilibrium

C₆₀F₄₈ has been known to exist in two isomeric forms of D₃ and S₆ symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D₃ isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).     

Energy Saving in Industrial Wood Drying Addressed by a Multiscale Computational Model: Board, Stack, and Kiln

This article proposes a multiscale computational model able to calculate energy consumption in a batch lumber kiln. A dual-scale computational model of wood drying deals with the boards/stack interaction and serves as a basis for the present work. A new module was added here that calculates heat losses through kiln walls (convection, condensation) and the energy used by each kiln component (fans, heating elements, humidifier, vacuum pump, etc.). The corresponding mathematical formulation is presented and then theoretical results are compared to those collected in an industrial vacuum kiln. As application example, the effect of air reversal, air velocity, and kiln insulation are exhibited, which depicts the great potential and prospects of this new tool for energy savings in relation to the product quality.     

Modeling Temperature in Coupled Electrical and Thermal Simulations of the Electroconsolidation® Process

Electroconsolidation® is a process for densifying complex-shaped parts by using electrically conductive particulate solids as a pressure-transmitting medium. The part is immersed in a bed of the particulate medium contained in a die chamber. Sintering temperature is achieved by resistive heating of the medium while applying compaction pressure. The process is capable of ultrahigh temperatures and short cycle times and offers the potential for low processing costs.

Control of the process and selection of process conditions require knowledge of the temperatures within the die. Temperature gradients exist because of the high heating rate and because of variations of density and electrical resistivity of the medium due to the presence of the part. Direct measurement of temperature with thermocouples or other conventional means is impractical because of the high temperatures, high currents, and high pressures that are involved. Therefore, a computer model was developed to predict temperature as a function of time and applied voltage for any location in the die. The computer model is composed of three parts: a geometrical model to approximate the density and resistivity variations in the medium, a finite-element model to calculate the rate of resistive heating within each element, and a finite-difference model to calculate the temperature distribution based on solution of the heat-transfer equations. Predicted temperatures have been shown to be in excellent agreement with measurements, and numerical simulation provided encouraging consistency and reasonably accurate predictions of temperature profiles within the die. The model demonstrated the feasibility of a new process to achieve simultaneous application of pressure and heat to powder densification in Electroconsolidation.     

Oxygen Tracer Diffusion in Vitreous Silica

Oxygen diffusion in vitreous silica glass is studied using the gas exchange technique. The tracer concentration profiles are consistent with a model based on two mechanisms, one network and the other interstitial. These processes are coupled through limited network–interstitial exchange. Nuclear reaction analysis and secondary ion mass spectrometry techniques are performed and compared. These results are compared to experiments on transport in thin silica films grown on single-crystal silicon.     

Controlling the losing probability in a monotone game

We deal with a complex game between Alice and Bob where each contender’s probability of victory grows monotonically by unknown amounts with the resources employed. For a fixed effort on Alice’s part, Bob increases his resources on the basis of the results for each round (victory, tie or defeat) with the aim of reducing the probability of defeat to below a given threshold. We read this goal in terms of computing a confidence interval for the probability of losing and realize that the moves in some contests may bring in an indeterminacy trap: in certain games Bob cannot simultaneously have both a low probability-of-defeat measure and a narrow confidence interval. We use the inferential mechanism called twisting argument to compute the above interval on the basis of two joint statistics. Careful use of such statistics allows us to avoid indeterminacy.     

Novel approach in investigation of the poly(acrylic acid) hydrogel swelling kinetics in water

The swelling kinetics curves of structurally defined poly(acrylic acid) hydrogel in bidistilled water at temperatures: 25, 30, 35, 40, and 45°C were determined. The possibility of kinetically explaining the isothermal swelling process by applying the following models: reaction controlled by diffusion, first order chemical reaction kinetics, and second order chemical reaction kinetics, was investigated. It was found that kinetically explaining the swelling process using these methods was limited to only certain parts of the process. The swelling process in bidistilled water was described in full range assuming that the hydrogel's swelling rate was a kinetically controlled reaction by the rate of the movement of reactive interface of hydrogel. Based on that model, the kinetic parameters, activation energy (E_a) and preexponential factor (A), of the swelling process were determined to be E_a = 35 kJ/mol and lnA = 8.6. A possible mechanism of the investigated swelling process was discussed. © 2007 Wiley Periodicals, Inc. J Appl Polym Sci, 2008     

Microwave heating of poly(ethylene terephthalate) bottle preforms used in the thermoforming process

Thermoforming (free blowing) of poly(ethylene terephthalate) preforms was successfully and quickly performed in a rotating system designed for dielectric hysteresis heating. Temperature profile modeling was carried out with the amorphous poly(ethylene terephthalate) permittivity at different temperatures. The Maxwell and heat equations were used to determine the best profile and power tuning. The determination of the theoretical boundary conditions was accomplished by the adjustment of the numerical transient external surface wall temperature with experimental infrared pyrometry results. In comparison with infrared, microwaves allowed high power density absorption inside the perform wall without a dramatic temperature gradient. Consequently, the heat blowing stage could be accelerated, and the process took at least 5 times less energy than infrared heating. Industrial applications involve the integration of the molding step and the design of the overall process. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008     

Intercalated clays from pentaerythritol stearate for use in polymer nanocomposites

Smectite clays treated with quaternary ammonium salts have been utilized for decades in paints, greases, cosmetics, and personal care products as rheological modifiers. They have also been used in industrial wastewater treatment extensively. In more recent times these surface modified clays have demonstrated benefits in polymer/clay nanocomposites. The use of quaternary ammonium modifiers limits the usefulness of these composites in food packaging because they are not approved for direct food contact. It would be advantageous to have surface modifying chemicals acceptable for direct food contact in these composites. This article reports research conducted on a promising surface modifier pentaerythritol stearate (PS), which is approved by the FDA for inclusion in food as a preservative. The surface modification of montmorillonite with PS is reported in detail as well as the production of nanocomposites with selected polymers made with the modified clay. Molecular modeling and purification of commercial PS samples indicate that the mono‐ and diesters are the critical surface modifiers, although the as received commercial material works well in forming intercalated clay complexes. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008     

Sheet molding compound characterization using spiral flow

Sheet molding compound (SMC) is a fiber‐reinforced polymeric composite. It is often used in automotive, marine, and industrial applications over other materials because of its high strength to density ratio, resistance to corrosion, and low cost. There is a demand in the SMC industry to be able to characterize SMC processability. This is particularly true for heavy truck body panels, one of the fastest growing applications of SMC. Because of their large size and high strength requirement, the molding forces have a major influence in the molding cycle. Also because of the long flow paths involved, the ability of the paste to carry glass needs to be properly characterized when developing new SMC materials. In this article, we demonstrate the benefits of using spiral flow as a processability tester. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008