Monte Carlo investigations of intermolecular interactions in water-amide mixtures

Monte Carlo simulations of water-amides (amide=fonnamide-FOR, methylfonnamide-NMF and dimethylformamide-DMF) solutions have been carried out in the NpT ensemble at 308 K and 1 atm. The structure and excess enthalpy of the mixtures as a function of the composition have been investigated. The TIP4P model was used for simulating water and six-site models previously optimized in this laboratory were used for simulating the liquid amides. The intermolecular interaction energy was calculated using the classical 6-12 Lennard-Jones potential plus a Coulomb term. The interaction energy between solute and solvent has been partitioned what leads to a better understanding of the behavior of the enthalpy of mixture obtained for the three solutions experimentally. Radial distribution functions for the water-amides correlations permit to explore the intermolecular interactions between the molecules. The results show that three, two and one hydrogen bonds between the water and the amide molecules are formed in the FOR, NMF and DMF-water solutions, respectively. These H-bonds are, respectively, stronger for DMF-water, NMF-water and FOR-water. In the NMF-water solution, the interaction between the methyl group of the NMF and the oxygen of the water plays a role in the stabilization of the aqueous solution quite similar to that of an H-bond in the FOR-water solution. (c) 2005 Elsevier B.V. All rights reserved.

TMJ Vibrations in Asymptomatic Patients Using Old and New Complete Dentures

Purpose: The aim of this study was to assess the presence of temporomandibular joint (TMJ) noises in subjects with severe bone resorption, who have worn the same complete dentures for over 10 years, and 5 months after treatment with increments of acrylic resin on the occlusal surface after having new dentures in place.Methods: After applying the research diagnostic criteria (RDC)/temporomandibular disorder (TMD) questionnaire, 20 asymptomatic subjects were assessed before and 5 months after the new dentures were put in place. Joint vibrations were assessed by the Sono Pak program by selecting the vibrations that occurred during the opening and closing cycle.Results: The means of the results revealed a nonnormal distribution and were submitted to Kruskal-Wallis statistical analysis (p < 0.05). The vibration means were of low intensity (<= 9.96 Hz). After rehabilitation, there was a reduction in the vibrations (<= 5.2 Hz) statistically significant only at the end of mouth opening with the old dentures when compared with the other cycles.Conclusion: The intensity and number of occurrences of joint vibrations were reduced after 5 months of wearing new dentures.

Intermolecular interactions and characterization of the novel factor Xa exosite involved in macromolecular recognition and inhibition: Crystal structure of human Gla-domainless factor Xa complexed with the anticoagulant protein NAPc2 from the hematophagous nematode Ancylostoma caninum

NAPc2, an anticoagulant protein from the hematophagous nematode Ancylostoma caninum evaluated in phase-II/IIa clinical trials, inhibits the extrinsic blood coagulation pathway by a two step mechanism, initially interacting with the hitherto uncharacterized factor Xa exosite involved in macromolecular recognition and subsequently inhibiting factor VIIa (K-i = 8.4 pM) of the factor VIIa/tissue factor complex. NAPc2 is highly flexible, becoming partially ordered and undergoing significant structural changes in the C terminus upon binding to the factor Xa exosite. In the crystal structure of the ternary factor Xa/NAPc2/selectide complex, the binding interface consists of an intermolecular antiparallel beta-sheet formed by the segment of the polypeptide chain consisting of residues 74-80 of NAPc2 with the residues 86-93 of factor Xa that is additional maintained by contacts between the short helical segment (residues 67-73) and a turn (residues 26-29) of NAPc2 with the short C-terminal helix of factor Xa (residues 233-243). This exosite is physiologically highly relevant for the recognition and inhibition of factor X/Xa by macromolecular substrates and provides a structural motif for the development of a new class of inhibitors for the treatment of deep vein thrombosis and angioplasty. (c) 2006 Elsevier Ltd. All rights reserved.

On Lugre Friction Model to Mitigate Nonideal Vibrations

In this paper, a nonideal mechanical system with the LuGre friction damping model is considered. The mechanical model of the system is an oscillator not necessarily linear connected with an unbalanced motor of excitation with limited power supply. The control of motion and the attenuation of the Sommerfeld effect of the considered nonideal system are analyzed in this paper The mathematical model of the system is represented by coupled non-linear differential equations. The identification of some interesting nonlinear phenomenon in the transient and steady state motion of the system during the passage through resonance (using applied voltages at dc motor as control parameter) is investigated in detail using numerical simulation. [DOI: 10.1115/1.3124783]

Suppression of vibrations in strongly nonhomogeneous 2DOF systems

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

A Short Note on Transverse Vibrations of a Shaft Carrying Two (or One) Disk Excited by a Nonideal Motor

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Chaotic vibrations of a nonideal electro-mechanical system

Nonideal systems are those in which one takes account of the influence of the oscillatory system on the energy supply with a limited power (Kononenko, 1969). In this paper, a particular nonideal system is investigated, consisting of a pendulum whose support point is vibrated along a horizontal guide by a two bar linkage driven by a DC motor, considered to be a limited power supply. Under these conditions, the oscillations of the pendulum are analyzed through the variation of a control parameter. The voltage supply of the motor is considered to be a reliable control parameter. Each simulation starts from zero speed and reaches a steady-state condition when the motor oscillates around a medium speed. Near the fundamental resonance region, the system presents some interesting nonlinear phenomena, including multi-periodic, quasiperiodic, and chaotic motion. The loss of stability of the system occurs through a saddle-node bifurcation, where there is a collision of a stable orbit with an unstable one, which is approximately located close to the value of the pendulum's angular displacement given by alpha (C)= pi /2. The aims of this study are to better understand nonideal systems using numerical simulation, to identify the bifurcations that occur in the system, and to report the existence of a chaotic attractor near the fundamental resonance. (C) 2001 Elsevier B.V. Ltd. All rights reserved.

An overview on non-ideal vibrations

We analyze the dynamical coupling between energy sources and structural response that must not be ignored in real engineering problems, since real motors have limited output power.

Statistical methods applied to the analysis of blasting vibrations in a diabase quarry in the city of Campinas, (SP) Brazil

Statistical methods of multiple regression analysis, trend surface analysis and principal components analysis were applied to seismographic data recorded during production blasting at a diabase quarry in the urban area of Campinas (SP), Brazil. The purpose of these analyses was to determine the influence of the following variables: distance (D), charge weight per delay (W), and scaled distance (SD) associated with properties of the rock body (orientation, frequency and angle of geological discontinuities; depth of bedrock and thickness of the soil overburden) in the variation of the peak particle velocity (PPV). This approach yielded variables with larger influences (loads) on the variation of ground vibration, as well as behavior and space tendency of this variation. The results showed a better relationship between PPV and D, with D being the most important factor in the attenuation of the ground vibrations. The geological joints and the depth to bedrock have a larger influence than the explosive charges in the variation of the vibration levels, but frequencies appear to be more influenced by the amount of soil overburden.

Joint vibrations analysis in asymptomatic volunteers and symptomatic patients

The joint sound is a common sign in TMD, the diagnosis is important to establish the treatment of pathological alterations which occur in the TMJ. In this study, two groups were selected: 1, Asymptomatic volunteers; and 2, Symptomatic patients who were diagnosed in a clinical examination. After the initial examination, they were submitted to evaluation using electrovibratography (SonoPAK II, BioResearch Assoc., Inc., Milwaukee, Wisconsin). The analysis of results indicated that the averages of the vibratory energy in the symptomatic group presented higher values in all stages of the mandibular movement when compared to the averages of vibratory energy registered in the asymptomatic group.