• Journal of the Korean Ceramic Society
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• v.53 no.3
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• pp.301-305
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• 2016

We investigate proton conduction in a nonstoichiometric ${\Sigma}3$ $BaZrO_3$ (210)[001] tilt grain boundary using density functional theory (DFT). We employ the space charge layer (SCL) and structural disorder (SD) models with the introduction of protons and oxygen vacancies into the system. The segregation energies of proton and oxygen vacancy are determined as -0.70 and -0.54 eV, respectively. Based on this data, we obtain a Schottky barrier height of 0.52 V and defect concentrations at 600K, in agreement with the reported experimental values. We calculate the energy barrier for proton migration across the grain boundary core as 0.61 eV, from which we derive proton mobility. We also obtain the proton conductivity from the knowledge of proton concentration and mobility. We find that the calculated conductivity of the nonstoichiometric grain boundary is similar to those of the stoichiometric ones in the literature.

• Journal of the Korean Ceramic Society
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• v.33 no.2
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• pp.163-168
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• 1996

Measurements of proton adsorption density have been conducted in preparing alumina suspensions with aqueous solutions of HCL, HNO3, H2SO4 and H3PO4 And effects of anion acid concentration proton adsorption density and solid loading on the viscosity of the alumina suspensions have been investigated. Aqueous solutions of HCl. or HNO3 were suitable for the preparation of highly concentrated suspensions as the generation of surface charge on alumina particles was depressed by the specific adsorption of {{{{ {SO }`_{4 } ^{2- } }} and {{{{ { PO}`_{4 } ^{3- } }} Optimum conditions for maximizing solid loading were dependent upon proton adsorption density and acid concentration.

• The Journal of Korean Society for Radiation Therapy
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• v.29 no.1
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• pp.19-26
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• 2017

Purpose: The application of density override is very important to minimize dose calculation errors by fiducial markers of metal material in proton treatment plan. However, density override with actual material of the fiducial marker could make problem such as inaccurate target contouring and compensator fabrication. Therefore, we perform density override with surrounding material instead of actual material and we intend to evaluate the usefulness of density override with surrounding material of the fiducial marker by analyzing the dose distribution according to the position, material of the fiducial marker and number of beams. Materials and Method: We supposed that the fiducial marker of gold, steel, titanium is located in 1.5, 2.5, 4.0, 6.0 cm from the proton beam's end of range using water phantom. Treatment plans were created by applying density override with the surrounding material and actual material of the fiducial marker. Also, a liver cancer patient who received proton therapy was selected. We located the fiducial marker of gold, steel, titanium in 0, 1.5, 3.5 cm from the proton beam's end of range and the treatment plans were created by same method with water phantom. Homogeneity Index(HI), Conformity Index(CI) and maximum dose of Organ At Risk(OAR) in Planning Target Volume(PTV) as the evaluation index were compared according to the material, position of the fiducial marker and number of beam. Results: The HI value was more decreased when density override with surrounding material of the fiducial marker was performed comparing with density override with actual material. Especially the HI value was increased when the fiducial marker was located farther from the proton beam's end of the range for a single beam and the fiducial marker's position was closer to isocenter for two or more beams. The CI value was close to 1 and OAR maximum dose was greatly reduced when density override with surrounding material of the fiducial marker was performed comparing with density override with actual material. Conclusion: Density override with surrounding material can be expected to achieve more precise proton therapy than density override with actual material of the fiducial marker and could increase the dose uniformity and target coverage and reduce the dose to surrounding normal tissues for the small fiducial markers used in clinical practice. Most of all, it is desirable to plan the treatment by avoiding the fiducial marker of metal material as much as possible. However, if the fiducial marker have on the beam path, density override of the surrounding material can be expected to achieve more precise proton therapy.

• Bulletin of the Korean Chemical Society
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• v.33 no.5
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• pp.1561-1565
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• 2012

The structures of the four lowest alanine conformers, along with their radical cations and the effect of ionization on the intramolecular proton transfer process, are studied using the density functional theory and MP2 method. The energy order of the radical cations of alanine differs from that of the corresponding neutral conformers due to changes in the basicity of the $NH_2$ group upon ionization. Ionization favors the intramolecular proton transfer process, leading to a proton-transferred radical-cation structure, [$NH_3{^+}-CHCH_3-COO{\bullet}$], which contrasts with the fact that a proton-transferred zwitterionic conformer is not stable for a neutral alanine in the gas phase. The energy barrier during the proton transfer process is calculated to be about 6 kcal/mol.

• Journal of the Korean Society of Radiology
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• v.15 no.6
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• pp.771-779
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• 2021

It is necessary to overlap several peaks to form spread out Bragg peak (SOBP) in order to cover the tumor volume because a mono-energetic proton beam forms a narrow Bragg peak. The tumor density has been considered as a brain tissue and then the absorbed dose of the tumor is calculated using Monte Carlo simulations. However, densities of tumors were not a constant. In this study, the SOBP of proton beams was calculated according to changing density of tumors by using Geant4. Tumors were selected as 10 mm and 20 mm width which were the treatment range in the brain phantom. The energies and relative weights of the proton beams were calculated using mathematical formula to form the SOBP suitable for the location and size of the tumor. As the density of the tumor was increased, the 95% modulation range and the practical range were decreased, and average absorbed dose in the 95% modulation range was increased. The change of the tumor density affects the dose distribution of the proton beams, which results in short SOBP within the tumor volume. The consideration of the tumor density affects the determination of the range, so that the margin of the treatment volume can be minimized, and the advantages of proton therapy can be maximized.

• Progress in Medical Physics
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• v.28 no.4
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• pp.144-148
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• 2017

When a high density metallic implant is placed in the path of the proton beam, spatial heterogeneity can be caused due to artifacts in three dimensional (3D) computed tomography (CT) scans. These artifacts result in range uncertainty in dose calculation in treatment planning system (TPS). And this uncertainty may cause significant underdosing to the target volume or overdosing to normal tissue beyond the target. In clinical cases, metal implants must be placed in the beam path in order to preserve organ at risk (OARs) and increase target coverage for tumors. So we should introduce Ti-mesh. In this paper, we measured the lateral dose profile for proton beam using an EBT3 film to confirm dosimetric impact of Ti-mesh when the Ti-mesh plate was placed in the proton beam pathway. The effect of Ti-mesh on the proton beam was investigated by comparing the lateral dose profile calculated from TPS with the film-measured value under the same conditions.

• Journal of the Korean Society of Radiology
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• v.17 no.2
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• pp.207-213
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• 2023

Computed tomography (CT) images are used as the basis for proton Bragg peak position estimation and treatment plan simulation. During the Hounsfield Unit (HU) based proton stopping power ratio (SPR) estimation, small differences in the patient's density and elemental composition lead to uncertainty in the Bragg peak positions along the path of the proton beam. In this study, we investigated the potential of dual-energy computed tomography image-based proton SPRs prediction accuracy to reduce the uncertainty of Bragg peak position prediction. Single- and dual-energy images of an electron density phantom (CIRS Model 062M electron density phantom, CIRS Inc., Norfolk, VA, USA) were acquired using a computed tomography system (Somatom Definition AS, Siemens Health Care, Forchheim, Germany) to estimate the SPRs of the proton beam. To validate the method, it was compared to the SPRs estimated from standard data provided by the National Institute of Standards and Technology (NIST). The results show that the dual-energy image-based method has the potential to improve accuracy in predicting the SPRs of proton beams, and it is expected that further improvements in predicting the position of the proton's Bragg peak will be possible if a wider variety of substitutes with different densities and elemental compositions of the human body are used to predict the SPRs.

• Journal of the Korean Ceramic Society
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• v.48 no.2
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• pp.195-199
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• 2011

The effect of copper oxide on migration and interaction of protons in barium zirconate was investigated using density functional theory. One copper atom was substituted for a zirconium atom site, and a proton was added to a $3{\times}3{\times}3$ barium zirconate superstructure. An energy barrier of 0.89 eV for proton migration was the highest among several energy barriers. To investigate the interaction between multiple protons and a copper atom, two protons were added to the superstructure. Various proton positions were determined by the interaction between the two protons and the copper atom.

• Journal of the Korean Ceramic Society
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• v.53 no.5
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• pp.521-528
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• 2016

Kinetic Monte Carlo (KMC) and graph searches show that proton conduction limiting barriers and trajectories in $BaZr_{0.875}Y_{0.125}O_3$ are affected by the presence of other protons. At 1000 K, KMC limiting conduction barriers increase from 0.39 eV to 0.45 eV as the proton number is increased. The proton-proton radial distribution begins to rise at $2{\AA}$ and peaks at $4{\AA}$, which is half the distance expected, based on the proton concentration. Density functional theory (DFT) calculations find proton/proton distances of 2.60 and $2.16{\AA}$ in the lowest energy two-proton configurations. A simple average of the limiting barriers for 7-10 step periodic long range paths found via graph theory at 1100 K shows an increase in activation barrier from 0.32 eV to 0.37 eV when a proton is added. Both KMC and graph theory show that protons can affect each other's pathways and raise the overall conduction barriers.

• Bulletin of the Korean Chemical Society
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• v.27 no.11
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• pp.1903-1906
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• 2006