Cooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulation.
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ABSTRACT:
SUBMITTER: Kreutzburg L
PROVIDER: S-EPMC5459144 | biostudies-other | 2017 Feb
REPOSITORIES: biostudies-other
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Project description:BackgroundMonte Carlo simulation is considered as the most accurate method for dose calculation in radiotherapy. PRIMO is a Monte-Carlo program with a user-friendly graphical interface.Material and methodA VitalBeam with 6MV and 6MV flattening filter free (FFF), equipped with the 120 Millennium multileaf collimator was simulated by PRIMO. We adjusted initial energy, energy full width at half maximum (FWHM), focal spot FWHM, and beam divergence to match the measurements. The water tank and ion-chamber were used in the measurement. Percentage depth dose (PDD) and off axis ratio (OAR) were evaluated with gamma passing rates (GPRs) implemented in PRIMO. PDDs were matched at different widths of standard square fields. OARs were matched at five depths. Transmission factor and dose leaf gap (DLG) were simulated. DLG was measured by electronic portal imaging device using a sweeping gap method.ResultFor the criterion of 2%/2 mm, 1%/2 mm and 1%/1 mm, the GPRs of 6MV PDD were 99.33-100%, 99-100%, and 99-100%, respectively; the GPRs of 6MV FFF PDD were 99.33-100%, 98.99-99.66%, and 97.64-98.99%, respectively; the GPRs of 6MV OAR were 96.4-100%, 90.99-100%, and 85.12-98.62%, respectively; the GPRs of 6MV FFF OAR were 95.15-100%, 89.32-100%, and 87.02-99.74%, respectively. The calculated DLG matched well with the measurement (6MV: 1.36 mm vs. 1.41 mm; 6MV FFF: 1.07 mm vs. 1.03 mm, simulation vs measurement). The transmission factors were similar (6MV: 1.25% vs. 1.32%; 6MV FFF: 0.8% vs. 1.12%, simulation vs measurement).ConclusionThe calculated PDD, OAR, DLG and transmission factor were all in good agreement with measurements. PRIMO is an independent (with respect to analytical dose calculation algorithm) and accurate Monte Carlo tool.
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Project description:Background and purposeCancer patients often require a titanium orthopaedic implant to support or replace lost bone. In radiation treatment, the dose distribution is perturbed causing regions of high and low dose at material interfaces. Since the survival of integrating bone tissue is critical to implant success, the aim of this study was to determine the dose distribution in and around the scaffold, when constructed from titanium or Poly-ether-ether-ketone (PEEK).Materials and methodsThe dose distributions in the pores and along boundaries for three implant scaffold designs were calculated using Monte-Carlo methods in Geant4/GATE, with the material taken as titanium or PEEK. The 3D dose distributions were analysed in MATLAB and segmented using image masks, yielding the dose distributions in key regions of interest. To evaluate the effect of the predicted dose perturbations, the cell survival was calculated using the linear-quadratic model for SAOS-2 cells (bone) using experimentally determined radiation response data.ResultsHigh dose gradients were found along the boundaries of the titanium implants, but not for the corresponding PEEK implants. The dose to the internal cavities of the titanium implants was enhanced by 10-15% near the proximal interface whereas for PEEK, there was no significant dose perturbation. The predicted perturbation caused by the titanium implant was shown to decrease the survival for SAOS-2 cells by 7% which was not found for the PEEK implants.ConclusionPEEK was shown to be a more favourable orthopaedic implant material over titanium for cancer patients considering radiation therapy.
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Project description:Traditional multiple-group confirmatory factor analysis (multiple-group CFA) is usually criticized for having too restrictive model assumption, namely the scalar measurement invariance. The new multiple-group analysis methodology, alignment, has become an effective alternative. The alignment evaluates measurement invariance and more importantly, permits factor mean comparisons without requiring scalar invariance which is usually required in traditional multiple-group CFA. Some simulation studies and empirical studies have investigated the applicability of alignment under different conditions, but some areas remain unexplored. Based on the simulation studies of Asparouhov and Muthén and of Flake and McCoach, this current simulation study is broken into two sections. The first study investigates the minimal group sizes required for alignment in three-factor models. The second study compares the performance of multiple-group CFA, multiple-group exploratory structural equation model (multiple-group ESEM), and alignment by including different proportions and magnitudes of cross-loadings in the models. Study 1 shows that when the model has no noninvariant parameters, the alignment requires relatively lower group sizes. Explicitly, the minimal group size required for alignment was 250 when the amount of groups was three, the minimal group size was 150 when the amount of groups was nine, and 200 when the amount of groups was 15. When there are noninvariant parameters in the model and the amount of groups is low, a group size of 350 is a safe rule of thumb. When there are noninvariant parameters in the model and the amount of groups is high, a group size of 250 is required for trustworthy results. The magnitude of noninvariance and the noninvariance rate do not affect the minimal group size required for alignment. Study 2 shows that multiple-group CFA provides accurate factor mean estimates when each factor had 20% factor loading (1 factor loading) with small-sized cross-loading. Multiple-group ESEM provides accurate factor mean estimates when the magnitude of cross-loading is small or when each factor had 20% factor loading (1 factor loading) with medium-sized cross-loading. Alignment provides accurate factor mean estimates when there are only small-sized cross-loadings in the model. The parameter estimates, coverage rates and ratios of average standard error to standard deviation for each methodology are not influenced by the amount of groups. Recommendations are concluded for using multiple-group CFA, multiple-group ESEM, traditional alignment and aligned ESEM (AESEM) based on the results. Multiple-group CFA is more suitable for use when scalar invariance is established. Multiple-group ESEM works best when there are small-sized or only a few medium-sized cross-loadings in the model. Traditional alignment allows for small-sized cross-loadings and a few noninvariant parameters in the model. AESEM integrates the advantages of alignment and ESEM, can provide accurate estimates when noninvariant parameters and cross-loadings both exist in the model. Compared to multiple-group CFA, multiple-group ESEM, the alignment methodology performs well in more situations.
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Project description:Background and purposeImage-guided radiotherapy (IGRT) involves frequent in-room imaging sessions contributing to additional patient irradiation. The present work provided patient-specific dosimetric data related to different imaging protocols and anatomical sites.Material and methodsWe developed a Monte Carlo based software able to calculate 3D personalized dose distributions for five imaging devices delivering kV-CBCT (Elekta and Varian linacs), MV-CT (Tomotherapy machines) and 2D-kV stereoscopic images from BrainLab and Accuray. Our study reported the dose distributions calculated for pelvis, head and neck and breast cases based on dose volume histograms for several organs at risk.Results2D-kV imaging provided the minimum dose with less than 1 mGy per image pair. For a single kV-CBCT and MV-CT, median dose to organs were respectively around 30 mGy and 15 mGy for the pelvis, around 7 mGy and 10 mGy for the head and neck and around 5 mGy and 15 mGy for the breast. While MV-CT dose varied sparsely with tissues, dose from kV imaging was around 1.7 times higher in bones than in soft tissue. Daily kV-CBCT along 40 sessions of prostate radiotherapy delivered up to 3.5 Gy to the femoral heads. The dose level for head and neck and breast appeared to be lower than 0.4 Gy for every organ in case of a daily imaging session.ConclusionsThis study showed the dosimetric impact of IGRT procedures. Acquisition parameters should therefore be chosen wisely depending on the clinical purposes and tailored to morphology. Indeed, imaging dose could be reduced up to a factor 10 with optimized protocols.
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