The accurate estimation of the third virial coefficients for helium using three‐body neural network potentials

Kwon Taejin,Song Han Wook,Woo Sam Yong,Kim Jong‐Ho,Sung Bong June 대한화학회 2022 Bulletin of the Korean Chemical Society Vol.43 No.5

The description of many-body interactions is one of challenging problems in molecular dynamics simulations. Recently, neural network potentials have been spotlighted as an approach to describe many-body interactions. In this study, we obtain the neural network potentials for three-body interactions of helium using a deep learning method. We perform quantum calculations to obtain single point energies for helium trimers and obtain the neural network potentials for three-body interactions by performing a deep learning method. In order to test the validity of the neural network three-body interactions, we perform Mayersampling Monte Carlo simulations and calculate third virial coefficients for helium. We show that the third virial coefficients obtained from three-body neural network potentials are more accurate than those obtained from two-body neural network potentials. The deep learning method in our study would be extended to obtain the high-order virial coefficients for complex molecules.

적조생물의 구제 -1. IOSP에 의한 적조생물의 응집제거-

김성재,조규대,KIM Sung-Jae,CHO Kyu-Dae 한국수산과학회 2000 한국수산과학회지 Vol.33 No.5

IOSP를 이용하여 적조생물입자에 대한 응집실험을 한 결과는 다음과 같다. 본 실험에 사용한 IOSP의 평균 지름은 $11.6{\mu}m$이고, 약$ 77{\%}$의 입자가 $5.0{\~}20.0{\mu}$의 범위에 속하며 변동계수는 $60.1{\%}$이었다. IOSP의 금속성분을 분석한 결과는 $98{\%}$가 칼슘으로서 생석회(CaO)와 같은 성분이었다. IOSP의 전자현미경 사진을 분석한 결과 표면이 매끈한 부정형의 입자로 되어 있었다. IOSP에 해수를 첨가하면 해수중의 $Mg^(+2)$ 이온과 급속하게 반응하여 입자의 표면 주위에 점질성의 $Mg(OH)_2$ 흡수층 (absorption layer)을 형성하여 응집 침전하고 해수의 pH를 10.0 정도까지 상승시켰다. IOSP는 $pH=6.2{\~}12.7$에서 $11.1{\~}50.1 mV$로서 IOSP의 입자가 완전히 용해될 때까지 positive zeta potential을 나타낸 반면 OSP는 pH=9.2, 11.9에서 각각 -42.5, -56.9mV로서 negative zeta potential을 나타내었다. $pNa=2.0{\~}4.0 (10^(-4){\~}10^(-2)M Na^+)$에서 IOSP, OSP의 zeta potential은 거의 일정한 값을 나타내었으나 $pNa=0.0 (1 M Na^+)$에서는 IOSP의 EDL이 매우 크게 압축되어 zeta potential은 거의 0.0mV를 나타내었고 OSP는 -25.4mV의 여전히 높은 negative zeta potential을 나타내었다. IOSP는 $Mg^(+2)$ 이온의 농도가 증가함에 따라 positive zeta potential이 증가하다가 $pMg=3.0 (10^(-3)M Mg^(+2))$에서 감소하는 결과를 나타내었다. 해수 중에서 IOSP는 4.8mV의 positive zeta potential을 나타내었고, OSP와 RTO는 각각 -30.7mV, -9.2mV의 negative zeta potential을 나타내었다. 해수중에서 IOSP의 $Mg(OH)_2$ 흡수층과 적조생물입자 사이에는 positive-negative EDL 반응이 일어나서 이들 둘 사이에는 항상 전기동력학적 인력이 작용하고, 동시에 $Mg(OH)_2$ 흡수층에 의한 전하중화로 인하여 입자 상호간의 응집반응은 극단적 인력이 작용하는 primary minimum에서 일어나고, DLVO 이론에 따라 응집반응은 비가역적아며 매우 신속하게 일어났다. 적조생물입자의 응집제거 효율은 IOSP의 농도 50mg/l까지 급격한 증가를 보이다가 IOSP의 농도가 계속 증가함에 따라서 점점 완만한 증가를 나타내었다. 즉 IOSP의 농도가 증가함에 따라서 지수함수적으로 증가하였다 ($Y=53.81{\times}X^(0.1); R^2=0.9868$).응집 침전은 IOSP 400mg/l 이상에서 거의 완전히 일어났다. IOSP $100mg/l$을 사용하고 G-value를 $1, 6, 29, 139 sec^(-1)$로 단계적으로 증가시키면서 응집 실험을 한 결과 적조생물입자의 응집제거 효율이 각각 $70.5, 70.5, 81.7, 85.3{\%}$로 증가하였다. 이는 응집 반응에서 입자간 충분한 충돌이 일어날 수 있도록 교반하는 것이 매우 중요함을 나타내 주는 것이다. This study was to examine the physicochemical characteristics of coagulation reaction between ignited oyster shell powder (IOSP) and red tide organisms (RTO), and its feasibility, in developing a technology for the removal of RTO bloom in coastal sea,IOSP was made from oyster shell and its physicochemical characteristics were examined for particle size distribution, surface characteristic by scanning electron microscope, zeta potential, and alkalinity and pH variations in sea water. Two kinds of RTO that were used in this study, Cylindrotheca closterium and Skeletonema costatum, were sampled in Masan bay and were cultured in laboratory. Coagulation experiments were conducted using various c(Incentrations of IOSP, RTO, and a jar tester. The supernatant and RTO culture solution were analyzed for pH, alkalinity, RTO cell number, IOSP showed positive zeta potentials of $11.1{\~}50.1\;mV\;at\;pH\;6.2{\~}12.7$, A positive zeta potential of IOSP slowly decreased with decreasing pNa 4,0 to 2,0. When pNa reached zero, the zeta potential approached zero, When a pMg value was decreased, the positive zeta potential of IOSP increased until pMg 3.0 and decreased below pMg 3.0. IOSP showed 4.8 mV of positive zeta potential while RTO showed -9.2 mV of negative zeta potential in sea water. A positive-negative EDL (electrical double-layer) interaction occurred between $Mg(OH)_2$ adsorption layer of IOSP and RTO in sea water so that EDL attractive force always worked between them. Hence, their coagulation reaction occurred at primary minimum on which an extreme attractive force acted because of charge neutralization by $Mg(OH)_2$ adsorption layer of IOSP. As a result, the coagulation reaction was rapidly processed and was irreversible according to DLVO (Deriaguin-Landau-Verwey-Overbeek) theory. Removal rates of RTO were exponentially increased with increasing both IOSP concentration and G-value. The removal rates were steeply increased until 50 mg/l of IOSP and reached $100{\%}\;at\;400\;mg/l$ of IOSP. Removal rates of RTO were $70.5,\;70.5,\;81.7,\;85.3{\%}$ for G-values of $1,\;6,\;29,\;139\;sec^(-1)$at IOSP 100 mg/l, respectively. This indicated that mixing (i.e., collision among particles) was very important for a coagulation reaction.

Salt-Induced Protein Precipitation in Aqueous Solution: Single and Binary Protein Systems

Kim, Sang-Gon,Bae, Young-Chan The Polymer Society of Korea 2003 Macromolecular Research Vol.11 No.1

A molecular-thermodynamic model is developed for the salt-induced protein precipitation. The protein molecules interact through four intermolecular potentials. An equation of state is derived based on the statistical mechanical perturbation theory with the modified Chiew's equation for the fluid phase, Young's equation for the solid phase as the reference system and a perturbation based on the protein-protein effective two body potential. The equation of state provides an expression for the chemical potential of the protein. In a single protein system, the phase separation is represented by fluid-fluid equilibria. The precipitation behaviors are simulated with the partition coefficient at various salt concentrations and degree of pre-aggregation effect for the protein particles. In a binary protein system, we regard the system as a fluid-solid phase equilibrium. At equilibrium, we compute the reduced osmotic pressure-composition diagram in the diverse protein size difference and salt concentrations.

ON MINIMIZERS FOR THE INTERACTION ENERGY WITH MILDLY REPULSIVE POTENTIAL

Kim, Hwa Kil Chungcheong Mathematical Society 2019 충청수학회지 Vol.32 No.1

In this paper, we consider an interaction energy with attractive-repulsive potential. We survey recent results on the structure of global minimizers for the mildly repulsive interaction energy. We introduce a theorem which is important to the proof of the above results, and give a detailed proof of the theorem.

Hydroelastic vibration analysis of wetted thin-walled structures by coupled FE-BE-Procedure

Rohr, Udo,Moller, Peter Techno-Press 2001 Structural Engineering and Mechanics, An Int'l Jou Vol.12 No.1

The reliable prediction of elastic vibrations of wetted complex structures, as ships, tanks, offshore structures, propulsion components etc. represent a theoretical and numerical demanding task due to fluid-structure interaction. The paper presented is addressed to the vibration analysis by a combined FE-BE-procedure based on the added mass concept utilizing a direct boundary integral formulation of the potential fluid problem in interior and exterior domains. The discretization is realized by boundary element collocation method using conventional as well as infinite boundary element formulation with analytical integration scheme. Particular attention is devoted to modelling of interior problems with both several separate or communicating fluid domains as well as thin-walled structures wetted on both sides. To deal with this specific kind of interaction problems so-called "virtual" boundary elements in areas of cut outs are placed to satisfy the kinematical conditions in partial connected fluid domains existing in realistic tank systems. Numerical results of various theoretical and practical examples demonstrate the performance of the BE-methodology presented.

Effects of Gas-surface Interaction Models on Spacecraft Aerodynamics

Khlopkov, Yuri Ivanovich,Chernyshev, Sergey Leonidovich,Myint, Zay Yar Myo,Khlopkov, Anton Yurievich The Korean Society for Aeronautical and Space Scie 2016 International Journal of Aeronautical and Space Sc Vol.17 No.1

The influence of boundary condition of the bodies with gas flows is one of the most important problems in high-altitude aerodynamics. In this paper presents the results of the calculation of aerodynamic characteristics of aerospace vehicle using Monte-Carlo method based on three different gas-surface interaction models - Maxwell model, Cercignani-Lampis-Lord (CLL) model and Lennard-Jones (LJ) potential. These models are very sensitive for force and moment coefficients of aerospace vehicle in the hypersonic free molecular flow. The models, method and results can be used for new generation aerospace vehicle design.

Effects of Gas-surface Interaction Models on Spacecraft Aerodynamics

Yuri Ivanovich Khlopkov,Sergey Leonidovich Chernyshev,Zay Yar Myo Myint,Anton Yurievich Khlopkov 한국항공우주학회 2016 International Journal of Aeronautical and Space Sc Vol.17 No.1

The influence of boundary condition of the bodies with gas flows is one of the most important problems in high-altitude aerodynamics. In this paper presents the results of the calculation of aerodynamic characteristics of aerospace vehicle using Monte-Carlo method based on three different gas-surface interaction models – Maxwell model, Cercignani-Lampis-Lord (CLL) model and Lennard-Jones (LJ) potential. These models are very sensitive for force and moment coefficients of aerospace vehicle in the hypersonic free molecular flow. The models, method and results can be used for new generation aerospace vehicle design.

On minimizers for the interaction energy with mildly repulsive potential

김화길 충청수학회 2019 충청수학회지 Vol.32 No.1

In this paper, we consider an interaction energy with attractive-repulsive potential. We survey recent results on the structure of global minimizers for the mildly repulsive interaction energy. We introduce a theorem which is important to the proof of the above results, and give a detailed proof of the theorem.

Quantitatively investigation of Heterogeneous Self-Potentials of Particles at an oil-water interface using Optical Laser Tweezers

최규환,강동우,박범준 한국공업화학회 2019 한국공업화학회 연구논문 초록집 Vol.2019 No.0

The properties of colloid-assembled crystalline structures on macroscales can be predicted from microscales interaction. However, the prediction can be deviated due to heterogeneity of interparticle interactions. When colloidal particles reside at an interface, the particles exhibit strong electrostatic repulsions, compared to the case when they are immersed in a single fluid(i.e., water). Note that the strong electrostatics are due to the dipole-dipole interactions that decay as r^-4, where r is the separation between the particles. The electrostatic repulsive interactions lead to the formation of colloidal crystalline structures, whereas the presence of interaction heterogeneity tends to melt the ordered configurations. In this work, we employ the optical laser tweezers to quantitatively investigate the interaction heterogeneities of microspheres with various surface functionalities and their effects on the formation of assembled crystalline structures at an oil-water interface.

Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC

Young Choon Park,Ivan S. Lim,이윤섭 대한화학회 2012 Bulletin of the Korean Chemical Society Vol.33 No.3

We have implemented two-component spin-orbit relativistic effective core potential (SOREP) methods in an all-electron relativistic program DIRAC. This extends the capacity of the two-component SOREP method to many ground and excited state calculations in a single program. As the test cases, geometries and energies of the small halogen molecules were studied. Several two-component methods are compared by using spin-orbit and scalar relativistic effective core potentials. For the I2 molecule, excitation energies of low-lying excited states agree well with those from corresponding all-electron methods. Efficiencies in SOREP calculations enhanced by using symmetries are also discussed briefly.