• Title/Summary/Keyword: OSS2 potential

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The Radial Distribution Functions of the Scaled OSS2 Water

  • Lee, Song Hi
    • Journal of the Korean Chemical Society
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    • v.56 no.6
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    • pp.669-672
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    • 2012
  • Classical molecular dynamics (MD) simulations using a scaled OSS2 potential originally derived from ab initio calculations are used to study the radial distribution functions of water. The original OSS2 water potential is shown to represent a glassy or an ice at ambient temperature, but the diffusion coefficient increases on increasing the temperature of the system or decreasing the density. This suggests scaling the OSS2 potential. The O-O, O-H, and H-H radial distribution functions and the corresponding coordination numbers for the scaled OSS2 potential, obtained by MD simulation, are in good agreement with the experiment results and calculations for the SPC/E water potential over a range of temperatures.

Preliminary Molecular Dynamics Simulations of the OSS2 Model for the Solvated Proton in Water

  • Lee, Song Hui
    • Bulletin of the Korean Chemical Society
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    • v.22 no.8
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    • pp.847-849
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    • 2001
  • The OSS2(Ojame-Shavitt-Singer 2)[L. Ojame et al., J. Chem. Phys. 109, 5547 (1998)] model as a dissociable water model is examined in order to study the dynamics of H+ in water. MD simulations for 216 water system, 215 water + H+ ion system, and 215 water + OH- ion system using the OSS2 model at 298.15 K with the use of Ewald summation are carried out. The calculated O-H radial distribution functions for these systems are essentially the same and are in very good agreement with that obtained by Ojame.

Molecular Dynamics Simulations of the OSS2 Model for Water and Oxonium Ion Monomers, and Protonated Water Clusters

  • Lee, Song-Hi
    • Bulletin of the Korean Chemical Society
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    • v.23 no.1
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    • pp.107-111
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    • 2002
  • The OSS2 (Oj?me-Shavitt-Singer 2)[L. Oj?me et al., J. Chem. Phys. 109, 5547 (1998)] model for the solvated proton in water is examined for $H_2O,\;H_3O^+,\;H_5O_2^+,\;H_7O_3^+,\;and\;H_9O_4^-$ by molecular dynamics (MD) simulations. The equilibrium molecular geometries and energies obtained from MD simulations at 5.0 and 298.15 K agree very well with the optimized calculations.

Molecular Dynamics Simulation Study of the Ionic Mobility of OH- Using the OSS2 Model

  • Lee, Song-Hi
    • Bulletin of the Korean Chemical Society
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    • v.27 no.8
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    • pp.1154-1158
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    • 2006
  • Anomalously high ionic mobilities of H+ and $OH^-$ are owing to the transfer of $H^+$ by the Grotthus chain mechanism. Molecular dynamics simulations for the system of 215 water including $OH^-$ ion at 298.15 K using the OSS2 model [J. Chem. Phys. 109, 5547 (1998)] as a dissociable water model with the use of Ewald summation were carried out in order to study the dynamics of $OH^-$ in water. The calculated ionic mobility of $OH^-$ is in good agreement with the experimental result and the Grotthus chain mechanism is fully understood.

THE EFFECTS OF BIO-$OSS^{(R)}$ AS A SCAFFOLDS DURING SINUS BONE GRAFT USING MESENCHYMAL STEM CELLS IN RABBIT (가토에서 자가유래 골아줄기세포를 이용한 상악동 골 이식술시 비계체로서 Bio-$Oss^{(R)}$의 효과에 관한 연구)

  • Lee, Jun;Sung, Dae-Hyuk;Choi, Jae-Young;Choi, Sung-Rym;Cha, Su-Ryun;Jang, Jae-Deog;Kim, Eun-Chul
    • Journal of the Korean Association of Oral and Maxillofacial Surgeons
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    • v.33 no.5
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    • pp.405-418
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    • 2007
  • Mesenchymal stem cells(MSCs) have been though to be multipotent cells that can replicate that have the potential to differentiate into lineages of mesenchymal tissue including the bone, cartilage, fat, tendon, muscle, and marrow stroma. Especially, scaffolds to support cell-based tissue engineering are critical determinants of clinical efforts to regenerate and repair the body. Selection of a matrix carrier imvolves consideration of the matrix's role as a scaffold for physical support and host tissue integration as well as its ability to support of synergize the osteoinductive program of the implanted mesenchymal stem cell. The aim of this study is to evaluate the effect of autobone and Bio-$Oss^{(R)}$ to adherent mesenchymal stem cells as scaffolds on sinus augmentation with fibrin glue mixture in a rabbit model. 16 New Zealand White rabbits were divided randomly into 4 groups based on their time of sacrifice(1, 2, 4 and 8 weeks). First, mesenchymal stem cells were isolated from iliac crest marrow of rabbits and expanded in vitro. Cell culture was performed in accordance with the technique described by Tsutsumi et al. In the present study, the animals were sacrificed at 1, 2, 4 and 8 weeks after transplantation, and the bone formation ability of each sides was evaluated clinically, radiologically, histologically and histomorphologically. According to the histological observations, autobone scaffolds group showed integrated graft bone with host bone from sinus wall. At 2 and 4 weeks, it showed active newly formed bone and neovascularization. At 8 weeks, lamellae bone was observed in sinus graft material area. Radiologically, autobone with stem cell showed more radiopaque than Bio-$Oss^{(R)}$ scaffolds group. there were significant differences in bone volume between 4 and 8 weeks(p<0.05).

Recycling of Wastepaper(XIV) -The Effect of Amphoteric PAM and Fines on the Dry Strength Properties of Condebelt Press Dried Linerboards- (고지재생연구(제14조) -고온압착건조처리 골판지 원지의 강도에 미치는 양성 PAM과 미세분의 영향-)

  • 최병수;윤혜정;류정용;신종호;송봉근
    • Journal of Korea Technical Association of The Pulp and Paper Industry
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    • v.33 no.2
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    • pp.24-31
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    • 2001
  • As a novel method to improve strength properties of recycled test liner, Condebelt press drying system was introduced and adopted into Korea. New press drying treatment could enhance the surface and strength properties in accordance with the increase of sheet density. However, Condebelt drying can not increase the density of repeatedly recycled test liner as much as that of virgin UKP and at the same density condition, the strength of Condebelt press dried UKP is greater than that of press dried test liner. In order to increase the strength of test liner, two attempts were tried in this study. First, addition of polyelectrolytes, dry strength agent was investigated with a view to promote the fiber bonding potential of reclaimed corrugated container pulp. Second, blending effect of fines were analyzed in an aims of increasing density and strength of test liner. The results were as follows; Even in the case of test liner densified by Condebelt press dryer, addition of amphoteric PAM as a dry strength agent was effective in increasing strength properties and so the effect of dry strength agent on improving bonding potential of recycled OCC fiber could be confirmed. As an appropriate addition level of amphoteric PAM, below 1% based on dry pulp weight was suggested. Different from virgin UKP, density of recycled test liner can be increased by the blending of OCC fines and strength properties also can be improved. However, excessive blending of OCC fines could result in decreasing of density and serious weakening of test liner. The best blending ration of fines in test liner can be determined as about 30%. Taking into account the fines content in general OCC pulp as 50%, excessive 20% of fines were supposed to be fractionated and removed in order to achieve the best strength of Condebelt press dried test liner.

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A STUDY OF INTERFACE AND CORROSION BEHAVIOR BETWEEN IMPLANT ABUTMENT AND CASTING GOLD ALLOY (임플랜트 지대주와 주조 금합금과의 접합 및 부식에 관한 연구)

  • Son, Mee-Kyoung;Ma, Jang-Seon;Chung, Chae-Heon
    • The Journal of Korean Academy of Prosthodontics
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    • v.37 no.5
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    • pp.672-686
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    • 1999
  • The purpose of this study was to compare the casting problem and corrosion behavior in two types of HL Hexed abutments of the Steri-Oss system ; gold/plastic coping and gold coping. The anodic Polarization behavior, the galvanic corrosion between abutments and Type III gold alloys, before and after casting were analyzed, and the crevice corrosion of casting samples was analyzed with the CPPT test and the SEM. The results are as follows : 1. Anodic polarization behavior of samples ; Before casting, gold/plastic coping and gold coping was shown to have a similar corrosion pat-terns. Type III casting gold alloy was shown to have a lower corrosion potential and passivation film. Corrosion potential of the case of gold/plastic coping after casting was higher than that of gold coping, but the region of passivation film for gold/plastic coping was smaller than that of gold coping. 2. Galvanic corrosion behavior of samples ; Contact current density between casting gold alloys and gold/plastic before casting was higher than that between gold coping and casting gold alloy Galvanic corrosion of samples after casting was shown to have similar contact current density 3. Crevice corrosion behavior of samples ; Crevice corrosion resistance of casting sample using gold coping was lower than that of cast-ing sample using gold/plastic coping, and a severe corrosion pattern was observed at the abutment-casting gold alloy interface by the SEM.

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