• Bulletin of the Korean Chemical Society
• /
• 제26권5호
• /
• pp.769-775
• /
• 2005

An efficiency of Monte Carlo (MC) docking simulations was examined for the prediction of chiral discrimination by cyclodextrins. Docking simulations were performed with various computational parameters for the chiral discrimination of a series of 17 enantiomers by $\beta$-cyclodextrin ($\beta$-CD) or by 6-amino-6-deoxy-$\beta$-cyclodextrin (am-$\beta$-CD). A total of 30 sets of enantiomeric complexes were tested to find the optimal simulation parameters for accurate predictions. Rigid-body MC docking simulations gave more accurate predictions than flexible docking simulations. The accuracy was also affected by both the simulation temperature and the kind of force field. The prediction rate of chiral preference was improved by as much as 76.7% when rigid-body MC docking simulations were performed at low-temperatures (100 K) with a sugar22 parameter set in the CHARMM force field. Our approach for MC docking simulations suggested that the conformational rigidity of both the host and guest molecule, due to either the low-temperature or rigid-body docking condition, contributed greatly to the prediction of chiral discrimination.

• Nuclear Engineering and Technology
• /
• 제53권12호
• /
• pp.4098-4105
• /
• 2021

The aim of this study is to calculate the JO-IMRT dose distributions based on the AAPM TG-119 using Monte Carlo (MC) simulation and Prowess Panther treatment planning system (TPS) (Panther, Prowess Inc., Chico, CA). JO-IMRT dose distributions of AAPM TG-119 were calculated by the TPS and were recalculated by MC simulation. The DVHs and 3D gamma index using global methods implemented in the PTW-VeriSoft with 3%/3 mm were used for evaluation. JO-IMRT dose distributions calculated by TPS and MC were matched the TG-119 goals. The gamma index passing rates with 3%/3 mm were 98.7% for multi-target, 96.0% for mock prostate, 95.4% for mock head-and-neck, and 96.6% for C-shape. The dose in the planning target volumes (PTV) for TPS was larger than that for the MC. The relative dose differences in D99 between TPS and MC for multi-target are 1.52%, 0.17% and 1.40%, for the center, superior and inferior, respectively. The differences in D95 are 0.16% for C-shape; and 0.06% for mock prostate. Mock head-and-neck difference is 0.40% in D99. In contrast, the organ curve for TPS tended to be smaller than MC values. JO-IMRT dose distributions for the AAPM TG-119 calculated by the TPS agreed well with the MC.

• Journal of the Korean Statistical Society
• /
• 제28권2호
• /
• pp.135-150
• /
• 1999

Latin hypercube sampling(LHS) introduced by McKay et al. (1979) is a widely used method for Monte Carlo integration. Stratified Latin hypercube sampling(SLHS) proposed by Choi and Lee(1993) improves LHS by combining it with stratified sampling. In this article it is shown that SLHS yields an asymptotically more accurate than both stratified sampling and LHS.

• 대한전자공학회:학술대회논문집
• /
• 대한전자공학회 2002년도 하계종합학술대회 논문집(2)
• /
• pp.53-56
• /
• 2002

We have developed a Monte Carlo (MC) simulator for electron beam lithography in multi-layer resists and multi-layer substrates in order to fabricate and develop high-speed PHEMT devices for millimeter- wave applications. For the deposited energy calculation to multi-layer resists by electron beam in MC simulation, we modeled newly for multi-layer resists and heterogeneous multi-layer substrates. Using this model, we simulated T-gate or r-gate fabrication process in PHEMT device and showed our results with SEM observations.

• Nuclear Engineering and Technology
• /
• 제55권7호
• /
• pp.2474-2482
• /
• 2023

The development of fast reactors with complex designs and operation status requires more accurate and effective simulation. The Monte-Carlo method can generate multi-group cross-sections in arbitrary geometry without approximation on resonances treatment and leads to good results in combination with diffusion codes. However, in previous studies, the coupling of Monte-Carlo generated multi-group cross-sections (MC-MGXS) and transport solvers has shown relatively large biases in fast reactor problems. In this paper, the main contribution to the biases is proved to be the neglect of the angle-dependence of the total cross-sections. The flux-moment homogenization technique (MHT) is proposed to take into account this dependence. In this method, the angular dependence is attributed to the transfer cross-sections, keeping an independent form for the total sections. For the MET-1000 benchmark, the multi-group transport simulation results with MC-MGXS generated with MHT are improved by 700 pcm and an additional 120 pcm with higher order scattering. The factors that cause the residual bias are discussed. The core power distribution bias is also significantly reduced when MHT is used. It proves that the MCMGXS with MHT can be applicable with transport solvers in fast reactor analysis.

• Nuclear Engineering and Technology
• /
• 제49권6호
• /
• pp.1326-1338
• /
• 2017

The continuous energy Monte Carlo neutron transport code, MC21, was coupled to the CTF subchannel thermal-hydraulics code using a combination of Consortium for Advanced Simulation of Light Water Reactors (CASL) tools and in-house Python scripts. An MC21/CTF solution for VERA Core Physics Benchmark Progression Problem 6 demonstrated good agreement with MC21/COBRA-IE and VERA solutions. The MC21/CTF solution for VERA Core Physics Benchmark Progression Problem 7, Watts Bar Unit 1 at beginning of cycle hot full power equilibrium xenon conditions, is the first published coupled Monte Carlo neutronics/subchannel T-H solution for this problem. MC21/CTF predicted a critical boron concentration of 854.5 ppm, yielding a critical eigenvalue of $0.99994{\pm}6.8E-6$ (95% confidence interval). Excellent agreement with a VERA solution of Problem 7 was also demonstrated for integral and local power and temperature parameters.

• 한국정밀공학회지
• /
• 제29권5호
• /
• pp.554-562
• /
• 2012

Processing of Scanning electron microscope imaging has been analyzed in both secondary electron (SE) imaging and backscattered electron (BSE) image. Because of unique characteristics of both secondary electron and backscattered electron image, mechanism of imaging process and image quality are quite different each other. For the sake of characterize imaging process, Monte Carlo simulation code have been developed. It simulates electron penetration and depth profile in certain material. In addition, secondary electron and backscattered electron generation process as well as their spatial distribution and energy characteristics can be simulated. Geometries that has fundamental feature have been imaged using the developed Monte Carlo code. Two, SE and BSE images generation process will be discussed. BSE imaging process can be readily used to discriminate in both material and geometry by simply changing position and direction of BSE detector. The developed MC code could be useful to design BSE detector and their position. Furthermore, surface reconstruction technique is possibly developed at the further research efforts. Basics of Monte Carlo simulation method will be discussed as well as characteristics of SE and BSE images.

• 한국통신학회논문지
• /
• 제27권4B호
• /
• pp.345-352
• /
• 2002

본 논문에서는 백색잡음과 페이딩환경에서 IS-95 시스템 역방향의 성능을 평가하는데 있어 컴퓨터 수행시간을 개선할 수 있는 획기적인 방법을 제안하고 제안된 방법의 효율성은 샘플수의 형태로 입증된다. 현재 통신 시스템의 성능분석에 가장 많이 사용되는 MC(Monte Carlo) 시뮬레이션 기법은 낮은 에러율에서 많은 시뮬레이션 수행시간을 요구한다. 때문에 MC 방법은 컴퓨터 수행속도의 한계를 피할 수 없게 된다. 이러한 문제점을 해결하기 위해 제안된 방식인 센트랄 모멘트 기법을 IS-95 시스템 역방향에 적용하여 MC 방법에서 요구되는 데이터 샘플수보다 적은 수신신호의 N차 센트랄 모멘트로부터 이산 확률밀집함수를 얻을 수 있다. 연속된 누적확률분포 함수는 보간법을 통해 정확하게 되고 샘플수에서의 개선 효과가 입증된다.

• 반도체디스플레이기술학회지
• /
• 제6권3호
• /
• pp.25-33
• /
• 2007

A computationally efficient and accurate Monte Carlo (MC) simulator of electron beam lithography process, which is named SCNU-EBL, has been developed for semiconductor nanometer pattern design and fabrication. The simulator is composed of a MC simulation model of electron trajectory into solid targets, an Gaussian-beam exposure simulation model, and a development simulation model of photoresist using a string model. Especially for the trajectories of incident electrons into the solid targets, the inner-shell electron scattering of an target atom and its discrete energy loss with an incident electron is efficiently modeled for multi-layer resists and heterogeneous multi-layer targets. The simulator was newly applied to the development profile simulation of ZEP520 positive photoresist for NGL(Next-Generation Lithography). The simulation of ZEP520 for electron-beam nanolithography gave a reasonable agreement with the SEM experiments of ZEP520 photoresist.

• Nuclear Engineering and Technology
• /
• 제55권1호
• /
• pp.373-377
• /
• 2023

The Monte Carlo (MC) method has become an indispensable part of the nuclear radiation research field. Several widely used and well-known MC packages were developed for simulation of radiation transport and interaction with matter. All these MC packages require users to prepare an input script. The input script can become lengthy for complex models. The process of preparing these input scripts is time-consuming and error-prone. In the present work, we have developed an open-source GUI computer program for modelling radiation transport and interaction in multi-segmented slab phantoms using grid-based system for the widely used PHITS MC package. The developed tools would be useful for future users of PHITS MC package and particularly inexperienced users. The present program is distributed under GPL license and all users can freely download, modify and redistribute the program without any restrictions.