Nagoya University · 재료과학
오카자키 츄지 교수의 연구실은 분자 수준에서의 상호작용을 정량적으로 분석하기 위해 몬테카를로 시뮬레이션을 핵심 도구로 활용합니다. 주로 물과 알코올, 비극성 분자 간의 상호작용, 수소 결합, 수용성 및 비극성 화합물의 수화 구조를 다루며, 이는 물리화학적 성질과 반응성 예측에 기여합니다. 특히, 다양한 분자 간의 퍼텐셜 함수를 ab initio 계산과 비선형 최적화를 통해 정의함으로써 정밀한 시뮬레이션을 구현합니다.
표시된 성과는 수집된 데이터 기준으로 산출되며, 일부 차이가 있을 수 있습니다.
Monte Carlo calculations have been carried out both for pure water and an infinitely dilute aqueous solution of methanol at 298.15 K and ordinary density by the Metropolis scheme in NVT ensemble. The total number of molecules is 216, one of which is methanol in the case of aqueous solution. For water–water interaction, the MCY (Matsuoka–Clementi–Yoshimine) potential is used, whereas a new pair potential is determined for water–methanol interaction from ab initio LCAO SCF MO calculations for more
Monte Carlo calculation has been carried out for 5 mol % aqueous solution of methanol at 298.15 K and experimental density with the Metropolis scheme in NTV ensemble. The total number of molecules is 216, of which 11 are methanol. The three kinds of pair potential function used are all based on SCF MO calculations, namely, water–water interactions with MCY (Matsuoka–Clementi–Yoshimine) potential, water–methanol, and methanol–methanol interactions with those proposed by Okazaki et al. and Jorgens
Monte Carlo simulations have been carried out for 64 water molecules and two aqueous solutions each containing 63 water molecules and one nonpolar molecule in the canonical NVT ensemble at 298.15 K and 18.07 cm3 mol−1 using the Metropolis method. The ST-2 and Lennard-Jones potentials are used for water–water and water–solute interactions. Two nonpolar molecules roughly simulate methane and isobutane, respectively. The energy stabilization due to the introduction of nonpolar solute is clearly rec
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTEffect of sulfate ion on the catalytic activity of molybdenum oxide-titanium dioxide (MoOx-TiO2) for the reduction of nitric oxide with ammoniaSusumu Okazaki, Masanori Kumasaka, Jiro Yoshida, Koji Kosaka, and Kozo TanabeCite this: Ind. Eng. Chem. Prod. Res. Dev. 1981, 20, 2, 301–304Publication Date (Print):June 1, 1981Publication History Published online1 May 2002Published inissue 1 June 1981https://pubs.acs.org/doi/10.1021/i300002a013https://doi.org/1
Abstract The effects of the treatment of niobic acid with phosphoric acid, sulfuric acid, and hydrofluoric acid on its surface area, structure, acidic property, and catalytic activity have been studied. The treatment with phosphoric acid was found to be most effective for maintaining a large surface area and a large amount of strong acid sites and for preventing niobic acid from crystallizing even after the heat treatment at higher temperatures above 600 °C. The XPS study revealed that a large a
Monte Carlo calculations have been carried out with the Metropolis method for two systems each containing 63 ST-2 water and one Lennard-Jones solute in NVT ensemble at 298.15 K and 18.07 cm3 mol−1. The solutes chosen approximately simulate ethane and pentane. The internal energy and various distribution functions have been calculated and their results enable us, when combined with the previous study on methane and isobutane solutions, to examine the solute size dependence of hydrophobic hydratio
Polarized and depolarized Raman scattering measurement and molecular dynamics (MD) calculations have been performed for supercritical CF3H at various densities along an isotherm higher than Tc by about 6 K in order to investigate the density dependence of rotational relaxation. The rotational autocorrelation functions obtained from both methods, which are in satisfactory agreement with each other, showed liquid-like diffusional decay for the fluid at densities higher than ρc. The function change
Abstract Chlorofluorocarbons such as CClF3 and CCl2FCClF2 were readily decomposed by the reaction with water vapor at temperatures higher than 450 °C in the presence of iron oxide supported on activated carbon.
The authors propose a novel method to evaluate the position-dependent diffusion constant by analyzing unperturbed segments of a trajectory determined by the additional flat-bottom potential. The accuracy of this novel method is first established by studying homogeneous systems, where the reference value can be obtained by the Einstein relation. The applicability of this new method to heterogeneous systems is then demonstrated by studying a hydrophobic solute near a hydrophobic wall. The proposed
