The influence of pulse duration on the stress levels in ablation of ceramics: A finite element study

We present a finite element model to investigate the dynamic thermal and mechanical response of ceramic materials to pulsed infrared radiation. The model was applied to the specific problem of determining the influence of the pulse duration on the stress levels reached in human dental enamel irradiated by a CO2 laser at 10.6 mm with pulse durations between 0.1 and 100 ms and sub-ablative fluence. Our results indicate that short pulses with durations much larger than the characteristic acoustic relaxation time of the material can still cause high stress transients at the irradiated site, and indicate that pulse durations of the order of 10 ms may be more adequate both for enamel surface modification and for ablation than pulse durations up to 1 ms. The model presented here can easily be modified to investigate the dynamic response of ceramic materials to mid-infrared radiation and help determine optimal pulse durations for specific procedures.Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência , Tecnologia, Inovação” – POCTI/ESP/37944/2001 e SFRH/BD/4725/2001

Mechanical and thermal response of enamel to IR radiation - a finite element mesoscopic model

We present finite element models of human dental enamel that account for water-pores known to exist in this material, and use them to assess the influence of these pores on the temperature and stress profiles during and after single Er:YAG (2.9 µm) and CO2 (10.6 µm) laser pulses of duration 0.35 µs. Our results indicate that the temperature maximum is reached at the water-pores at the end of the laser pulse; this maximum seems to be independent of pore size for the CO2 laser but appears to be strongly dependent of pore size for the Er:YAG laser. The pressure reached at the water pore seems to be directly related to the temperature at the pore and it is significantly higher that the stress levels reached throughout the modelled structure, which indicates that water pores should play a significant role in the ablation mechanisms, even before water vaporization takes place. These results suggest that researchers conducting enamel ablation by Er:YAG lasers - or other lasers with wavelengths for which the absorption coefficients of the mineral and the water differ significantly - may want to select their samples and analyse their results taking into account factors that may alter the degree of mineralization of a tooth, such as age or type of tooth.Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência , Tecnologia, Inovação” – POCTI/ESP/37944/2001, SFRH/BD/4725/200.Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER)

Modelling the influence of pore size on the response of materials to infrared lasers – an application to human enamel

We present an analytical model for a ceramic material (hydroxyapatite) containing nanometre-scale water pores, and use it to estimate the pressure at the pore as a function of temperature at the end of a single 0.35 µs laser pulse by Er:YAG (2.94 µm) and CO2 (10.6 µm) lasers. Our results suggest that the pressure at the pore is directly related to pore temperature, and that very high pressures can be generated simply by the thermal expansion of liquid water. Since the temperature reached at the pores at the end of the laser pulse is a strong function of pore size for Er:YAG lasers, but is independent of pore size for CO2 lasers, our present results provide a possible explanation for the fact that the enamel threshold ablation fluences are more variable for Er:YAG lasers than for CO2 lasers, and suggest that experimentalists should analyse their results accounting for factors (like age or type of tooth) that may change the pore size distribution in their samples.Comunidade Europeia (CE) - Fundo Comunitário Europeu (FEDER).Fundação para a Ciência e a Tecnologia (FCT)

Boundary conditions for 3-D dynamic models of ablation of ceramics by pulsed midiInfrared lasers

We present and discuss a set of boundary conditions (BCs) to use in three-dimensional, mesoscopic, finite element models of mid-infrared pulsed laser ablation of brittle materials. These models allow the study of the transient displacement and stress fields generated at micrometer scales during and after one laser pulse, where using conventional BCs may lead to some results without physical significance that can be considered an artefact of the calculations. The proposed BCs are tested and applied to a micrometer-scale continuous model of human dental enamel under CO2 radiation (10.6 mm, 0.35 ms pulse, sub-ablative fluence), giving rise to the following results: the highest stress is obtained at the irradiated surface of the model, at the end of the laser pulse, but afterwards it decreases rapidly until it becomes significantly lower than the stress in a region 2.5 mm deep in the model; a thermally induced vibration in the material is predicted. This non-intuitive dynamics in stress and displacement distribution cannot be neglected and has to be considered in dynamic laser ablation models, since it may have serious implications in the mechanisms of ablation.Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência, Tecnologia, Inovação” - POCTI/ESP/37944/2001, SFRH/BD/4725/2001.Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER)

Basis set effects on the hyperpolarizability of CHCl_3: Gaussian-type orbitals, numerical basis sets and real-space grids

Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare calculations of the static hyperpolarizability of the gas-phase chloroform molecule (CHCl_3) using three different kinds of basis sets: Gaussian-type orbitals, numerical basis sets, and real-space grids. Although all of these methods can yield similar results, surprisingly large, diffuse basis sets are needed to achieve convergence to comparable values. These results are interpreted in terms of local polarizability and hyperpolarizability densities. We find that the hyperpolarizability is very sensitive to the molecular structure, and we also assess the significance of vibrational contributions and frequency dispersion

Benefits in cost and reduced discomfort of new techniques of minimally invasive cavity treatment

The concept of minimally invasive dentistry is appealing to more and more dentists. Patients share this enthusiasm. Three basic principles underlie minimally invasive dentistry: prevention of dental caries, less intrusive treatment for early lesions, and conservation of tissue when deeper lesions are restored. Together, these principles improve patient well-being by prolonging the life of teeth and by reducing the need for uncomfortable and costly dental treatments

The infuence of glycosidic linkage neighbors on disaccharide conformation in vacuum

Correct description of the free energy of conformation change of disaccharides is important in understanding a variety of biochemical processes and, ultimately, in the manufacture of better food and paper products. In this study, we determine the relative free energy of a series of 12 disaccharides in vacuum using replica exchange molecular dynamics (repMD) simulations. The chosen sugars and the novel application of this method allow the exploration of the role of glycosidic linkage neighbors in conformer stabilization. In line with expectations, we find that hydrogen bonding (and therefore energetically preferred conformations) are determined both by the nature of the glycosidic linkage (i.e., 1 f 2, 1 f 3, or 1 f 4), the C1 epimer of the of the nonreducing monosaccharide, and by the configuration of carbon atoms once removed from the glycosidic linkage. Contrary to suggestions by prior authors for repMD more generally, we also demonstrate that repMD provides enhanced sampling, relative to conventional MD simulations of equivalent length, for disaccharides in vacuum at 300 K.Fundação para a Ciência e a Tecnologia (FCT)SFRH/BPD/20555/2004/0GVLNational Science Foundation under Grant CHE-043132