Advantages of mesh tallying in MCNPX for 3D dose calculations in radiotherapy

The energy deposition mesh tally option of MCNPX Monte Carlo code is very useful for 3-Dimentional (3D) dose calculations. In this study, the 3D dose calculation was done for CT-based Monte Carlo treatment planning in which the energy deposition mesh tally were superimposed on merged voxel model. The results were compared with those of obtained from the common energy deposition (*F8) tally method for all cells of non-merged voxel model. The results of these two tallies and their respective computational times are compared, and the advantages of the proposed method are discussed. For this purpose, a graphical user interface (GUI) application was developed for reading CT slice data of patient, creating voxelized model of patient, optionally merging adjacent cells with the same material to reduce the total number of cells, reading beam configuration from commercial treatment planning system transferred in DICOM-RT format, and showing the isodose distribution on the CT images. To compare the results of Monte Carlo calculated and TiGRT planning system (LinaTech LLC, USA), treatment head of the Siemens ONCOR Impression accelerator was also simulated and the phase-space data on the scoring plane just above the Y-jaws was created and used. The results for a real prostate intensity-modulated radiation therapy (IMRT) plan showed that the proposed method was fivefold faster while the precision was almost the same.     

Ewald mesh method for quantum mechanical calculations

The Fourier transform Coulomb (FTC) method has been shown to be effective for the fast and accurate calculation of long-range Coulomb interactions between diffuse (low-energy cutoff) densities in quantum mechanical (QM) systems. In this work, we split the potential of a compact (high-energy cutoff) density into short-range and long-range components, similarly to how point charges are handled in the Ewald mesh methods in molecular mechanics simulations. With this linear scaling QM Ewald mesh method, the long-range potential of compact densities can be represented on the same grid as the diffuse densities that are treated by the FTC method. The new method is accurate and significantly reduces the amount of computational time on short-range interactions, especially when it is compared to the continuous fast multipole method.     

Experimental and MCNP calculations of neutron flux parameters in irradiation channel at Es-Salam reactor

The Algerian research reactor (Es-Salam) is a 15 MW heavy water reactor type, operating since 1992. It became essential to characterize the neutron field in the most useful irradiation positions, in order to guarantee the accuracy in the application of k ₀-neutron activation analysis (k ₀-NAA). Experimental value of the thermal to epithermal neutron flux ratio (f) and of the deviation of the epithermal neutron spectrum from 1/E shape (α) were determined using different methods. This work focuses the verification of Monte Carlo neutron flux calculation in typical irradiation channel. Comparison of the results for parameter f obtained experimentally and by Monte Carlo simulations shows good agreement in the irradiation channel studied. The difference between both results is about 2.08%.     

Multigrid high-order mesh refinement techniques for composite grid electrostatics calculations

A new method for performing high-order mesh-refinement multigrid computations in real space is presented. The method allows for accurate linear scaling electrostatics calculations over composite domains with local nested fine patches. The Full Approximation Scheme (FAS) multigrid technique is utilized for a sequence of refinement patches of increasing resolution. Conservation forms are generated on coarse scales by additional defect correction terms that counter the local excess fluxes at the boundaries. Formulas are given for arbitrary order, extending the existing technique of Bai and Brandt. Test calculations are presented for a singular source in three dimensions that illustrate the multigrid convergence properties, numerical accuracy, and correct order of the approach. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 1731–1739, 1999     

Steepest-descent algorithm for vibrational analysis calculations

In this paper we consider problems concerning the effectiveness of iterational calculations on vibrational analysis. Instead of the widespread least-squares method of force field refinement, another method is proposed based on the steepest-descent algorithm for calculation of the functional minimum of many variables. The new method does not require inverting of a large, poorly conditioned matrix or the introduction of experimental damping coefficients for improving the convergency of the calculations. Test calculations performed for several molecules exhibit a significant “elasticity” of the proposed algorithm allowing more precise reproduction of the molecular vibration frequencies than can be found in recently published works.     

Guidelines for the analysis of free energy calculations

Journal of Computer-Aided Molecular Design - Free energy calculations based on molecular dynamics simulations show considerable promise for applications ranging from drug discovery to prediction of...     

Advantages of application of UPLC in pharmaceutical analysis

Ultra Performance Liquid Chromatography (UPLC) is a relatively new technique giving new possibilities in liquid chromatography, especially concerning decrease of time and solvent consumption. UPLC chromatographic system is designed in a special way to withstand high system back-pressures. Special analytical columns UPLC Acquity UPLC BEH C₁₈ packed with 1.7 μm particles are used in connection with this system.The quality control analyses of four pharmaceutical formulations were transferred from HPLC to UPLC system. The results are compared for Triamcinolon cream containing trimacinolone acetonide, methylparaben, propylparaben and triamcinolone as degradation product, for Hydrocortison cream (hydrocortisone acetate, methylparaben, propylparaben and hydrocortisone degradation product), for Indomethacin gel (indomethacin and its degradation products 4-chlorobenzoic acid and 5-methoxy-2-methylindoleacetic acid) and for Estrogel gel (estradiol, methylparaben, propylparaben and estrone as degradation product).The UPLC system allows shortening analysis time up to nine times comparing to the conventional system using 5 μm particle packed analytical columns. In comparison with 3 μm particle packed analytical columns analysis should be shortened about three times. The negative effect of particle decrease is back-pressure increase about nine times (versus 5 μm) or three times (versus 3 μm), respectively. The separation on UPLC is performed under very high pressures (up to 100 MPa is possible in UPLC system), but it has no negative influence on analytical column or other components of chromatographic system. Separation efficiency remains maintained or is even improved. Differences and SST parameters, advantages and disadvantages of UPLC are discussed.     

An error analysis for Hartree-Fock crystal orbital calculations

Our error analysis shows that numerical instabilities can be always expected in Hartree-Fock crystal orbital calculations using extended atomic basis sets due to the errors caused by improper lattice sum truncations. These instabilities may appear also at relatively large eigenvalues of the overlap matrix and are not related to a linear dependence in the basis set. An infinite linear chain of hydrogen atoms is analysed as an example, exhibiting the numerical instabilities which were encountered also in other solids.     

Advantages and limitations of HPLC in environmental analysis

Summary The application of HPLC to environmental analysis is often hindered by difficulty not experienced in other areas of analysis. Usually the components being determined are at parts per million levels or less and are usually in sample matrices that can yield many interferences. In order to develop successful methodology the prime requirements for an HPLC system are column efficiency and the sensitivity and selectivity of the detection system. In this presentation, examples are given to illustrate how HPLC can be used to advantage by comparing it to gas chromatographic (GC) methods and even TLC methods. For many classes of compounds, such as halogenated hydrocarbons (pesticides, PCB’s, dioxins), the GC methods may be preferred. However, for polycyclic aromatic hydrocarbons (PAH) HPLC with fluorescence detection has proven to be excellent for trace environmental analysis. Comparisons of HPLC with TLC for aflatoxins and with bioassays for paralytic shellfish toxins are made. Novel combinations such as headspace-HPLC analyses for SO₂ and HPLC-AA for organometallic compounds are discussed.     

An analysis for the DIIS acceleration method used in quantum chemistry calculations

This work features an analysis for the acceleration technique DIIS that is standardly used in most of the important quantum chemistry codes, e.g. in DFT and Hartree–Fock calculations and in the Coupled Cluster method. Taking up results from Harrison (J Comput Chem 25:328, 2003), we show that for the general nonlinear case, DIIS corresponds to a projected quasi-Newton/secant method. For linear systems, we establish connections to the well-known GMRES solver and transfer according (positive as well as negative) convergence results to DIIS. In particular, we discuss the circumstances under which DIIS exhibits superlinear convergence behaviour. For the general nonlinear case, we then use these results to show that a DIIS step can be interpreted as step of a quasi-Newton method in which the Jacobian used in the Newton step is approximated by finite differences and in which the according linear system is solved by a GMRES procedure, and give according convergence estimates.     

System of programs for activation analysis calculations: (SPAAC)

Steady state conditions are assumed in impulse response analysis and well explained in literature for the tracer test to realise the results, but this is not always the case when dealing with the wastewater treatment plants, where flow processes are always in unsteady state conditions. Beside stimulus response, the flow rate has to be measured at the same during experiment. Several figures were prepared to demonstrate the influence of variable flow rate, these figures are important in order to understand the changes of impulse response by variable flow rate. The unexpected change in the flow rate should be strictly observed to avoid misinterpretation the impulse response results. The base information in data treatment for variable flow analysis of impulse are presented, to assist in data treatment and to obtain more practical performance of the WSP.     

The neutron flux of a252Cf neutron activation analysis device using the MCNP code

This report presents results from the application of the Monte Carlo N-Particle (MCNP) computer code to the²⁵²Cf neutron activation analysis (NAA) Device in the Technical Physics Institute of the Heilongjiang Science Academy of the People's Republic of China. The thermal and epithermal neutron flux at the sample positions and the neutron and photon fluxes on the surfaces of the device were calculated. A comparison between the calculated and experimental thermal and epithermal neutron fluxes at sample positions yield relative errors of less than 10% for the thermal neutron flux.     

Advantages of multi-wavelength detection for the analysis of mineral anions with capillary electrophoresis

The advantages of multi-wavelength detection for the CE-analysis of mineral anions are pointed out: enhanced detection sensitivity and simplified peak identification.     

The constrained space orbital variation analysis for periodic ab initio calculations

The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in the periodic ab initio CRYSTAL03 code. The method allows for the partition of the energy of two interacting chemical entities, represented in turn by periodic models, into contributions which account for electrostatic effects, mutual polarization and charge transfer. The implementation permits one to carry out the analysis both at the Hartree-Fock and density functional theory levels, where in the latter the most popular exchange-correlation functionals can be used. As an illustrating example, the analysis of the interaction between CO and the MgO (001) surface has been considered. As expected by the almost fully ionic character of the support, our periodic CSOV results, in general agree with those previously obtained using the embedded cluster approach, showing the reliability of the present implementation.     

Detection limit calculations for the total reflection techniques of X-ray fluorescence analysis

In this work, theoretical calculations of detection limits for different total reflection techniques of X-ray fluorescence analysis are presented. Calculations include grazing incidence (TXRF) and gracing emission (GEXRF) conditions. These calculations are compared with detection limits calculated for conventional X-ray fluorescence (XRF). In order to compute detection limits, Shiraiwa and Fujino's model was used to calculate X-ray fluorescence intensities. This model makes certain assumptions and approximations to achieve the calculations, especially in the case of the geometrical conditions of the sample, and the incident and takeoff beams. Nevertheless, the calculated data of detection limits for conventional XRF and total-reflection XRF show a good agreement with previous results. The model proposed here allows us to analyze the different sources of background and the influence of the excitation geometry, which contribute to a better understanding of the physical processes involved in the XRF analysis by total reflection. Finally, a comparison between detection limits in total-reflection analysis at grazing incidence and at grazing emission is carried out. Here, a good agreement with the theoretical predictions of the Reciprocity Theorem is found, showing that, in theory, detection limits are similar for both techniques.     

Quality assessment for methodological aspects of microplastics analysis in soil

Over the last several years, a number of studies have concentrated on the occurrence, potential sources, and ecological implications of soil systems. However, the studies’ methodological aspects have received little attention. Thus, this study performed a quality assessment for the methodological aspects of soil microplastics studies by adopting the Criteria for Reporting and Evaluating Ecotoxicity Data (CRED) evaluation method. A total of 35 soil microplastic studies have been evaluated in terms of methodological aspects using 13 criteria, namely, sampling methods and strategy, sample processing and storage, sample size, laboratory preparation, clean air conditions, chemical purity, negative control, positive control, sample pre-treatment, microplastics particle data, particle size, particle shape and polymer type identification. The quality assessment findings indicated that no study scored a maximum of two in all criteria, reiterating the urgent need for enhanced quality assurance for future soil microplastics studies. The average quality assessment scores in soil microplastics studies also indicated that the conditions requiring the most improvement involve both the criteria of positive controls and the criteria of clean air conditions. With a value of zero in 13 assessed criterion, the relevance of the study’s findings in environmental risk assessment was restricted, suggesting that future studies should consider strengthening the implementation and reporting of QA/QC protocol. Adoption of proper quality assurance and contamination control measures will guarantee high data quality and establish confidence in the study’s findings, which allow for reproducibility and comparability as well as acceptability to be utilized in risk assessments.     

Advantages of a two-detector system in automated substoichiometric radioisotope dilution analysis

Automation widens the scope of substoichiometric radioisotope dilution analysis. This is because the very strict requirement of the manual method-chemical separation of exactly equal quantities of the test substance-need no longer be fulfilled: reproducibility of the determination is reached by means of automated operation and activity measurement. The theory given in this paper shows how the choice of suitable chemical reactions is widened and why the reliability and the advantages of isotope dilution analysis are secured by the use of a two-detector system.     

Estimation of background interference in prompt-gamma neutron activation using MCNP

Prompt-gamma neutron activation (PGNA) is used to measure total-bodynitrogen and hydrogen in humans. Background interference in the gamma spectraarises from both subject and shielding. A Monte Carlo simulation program (MCNP4B2)was used to examine the neutron and gamma signals in the PGNA system ( ²⁴¹AmBe source). N and H peak regions were assessed in the presenceand absence of calibration phantoms. The simulations suggested extracorporealH peak contributions of up to 30%, depending on subject body habitus. MostN background could be attributed to detector pileup events. The MCNP resultsallowed us to improve shielding design and develop background correction algorithmsto improve measurement precision.