Inverse Boltzmann technique

For all the techniques of optical atomic spectrometry, the samples (solutions and/or solid samples) must be converted into an atomic vapour. The sensitivity is strongly dependent on the yield of this process, as are the chemical and physical interferences, i.e. the specificity of the method in general. For the first approach, the atomization of the sample is proportional and the occurrence of chemical and/or physical interferences is inversely proportional to the excitation temperature. Therefore the temperature available in the atomization stage should be as high as possible. The classical excitation sources used in atomic spectrometry like flame, graphite furnace, arc and spark are well known. The temperature available, especially in a flame or in the graphite furnace, is around 3000°C. Due to the Boltzmann-distribution... 

The CG force field of the atactic PS should reproduce the same distributions of three bonds and six angles as mentioned above. It should also match to the intra and inter molecular RDFs extracted from the atomistic MD simulation trajectories. In this case, similar approach like PA-66 was adopted to calculate all the bonded and non-bonded potentials. For the bonded potential the bond and angle distributions were fitted to a combination of Gaussians (equation 6) and further Boltzmann inversion was performed. However, for non-bonded interactions the IBI technique was used. 

As matrix inversion is computationally very costly, so this particular technique is limited to one-dimensional problems. Also, the generalization of Eq. (6.102) to space-dependent dielectric constant creates extra numerical difficulties while solving Poisson-Boltzmann equation. 

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