• 제목/요약/키워드: molecular diffusion

검색결과 450건 처리시간 0.026초

소수성화학물질의 생물축적과 기저독성: 분자크기, 반응속도, 화학적 활성도에 따른 제약 (Bioaccumulation and Baseline Toxicity of Hydrophobic Chemicals: Molecular Size Cutoff, Kinetic Limitations, and Chemical Activity Cut-off)

  • 권정환
    • Environmental Analysis Health and Toxicology
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    • 제23권2호
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    • pp.67-77
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    • 2008
  • It has been observed that the linear relationship between the logarithm of bioconcentration factor (log BCF) of highly hydrophobic chemicals and their log $K_{ow}$ breaks when log $K_{ow}$ becomes greater than 6.0. Consequently, super hydrophobic chemicals were not thought to cause baseline toxicity as a single compound. Researchers often call this phenomenon as "hydrophobicity cutoff" meaning that bioconcentration or corresponding baseline toxicity has a certain cutoff at high log $K_{ow}$ value of hydrophobic organic pollutants. The underlying assumption is that the increased molecular size with increasing hydrophobicity prohibits highly hydrophobic compounds from crossing biological membranes. However, there are debates among scientists about mechanisms and at which log $K_{ow}$ this phenomenon occurs. This paper reviews three hypotheses to explain observed "cutoff": steric effects, kinetic or physiological limitations, and chemical activity cutoff. Although the critical molecular size that makes biological membranes not permeable to hydrophobic organic chemicals is uncertain, size effects in combination with kinetic limitation would explain observed non-linearity between log BCF and log $K_{ow}$. Chemical activity of hydrophobic chemicals generally decreases with increasing melting point at their aqueous solubility. Thus, there may be a chemical activity cutoff of baseline toxicity if there is a critical chemical activity over which baseline effects can be observed.

Molecular Dynamics Simulation Study for Hydroxide Ion in Supercritical Water using SPC/E Water Potential

  • Lee, Song Hi
    • Bulletin of the Korean Chemical Society
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    • 제34권10호
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    • pp.2925-2930
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    • 2013
  • We present results of molecular dynamics simulations for hydroxide ion in supercritical water of densities 0.22, 0.31, 0.40, 0.48, 0.61, and 0.74 g/cc using the SPC/E water potential with Ewald summation. The limiting molar conductance of $OH^-$ ion at 673 K monotonically increases with decreasing water density. It is also found that the hydration number of water molecules in the first hydration shells around the $OH^-$ ion decreases and the potential energy per hydrated water molecule also decreases in the whole water density region with decreasing water density. Unlike the case in our previous works on LiCl, NaCl, NaBr, and CsBr [Lee at al., Chem. Phys. Lett. 1998, 293, 289-294 and J. Chem. Phys. 2000, 112, 864-869], the number of hydrated water molecules around ions and the potential energy per hydrated water molecule give the same effect to cause a monotonically increasing of the diffusion coefficient with decreasing water density in the whole water density region. The decreasing residence times are consistent with the decreasing potential energy per hydrated water molecule.

폴리에칠렌 옥사이드 정제로부터 니페디핀의 방출양상 (Release of Nifedipine from Poly(ethylene oxide) Tablets)

  • 홍성인;허영림;오승열
    • Journal of Pharmaceutical Investigation
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    • 제30권3호
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    • pp.207-211
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    • 2000
  • The objective of this work is to investigate the effect of molecular weight of poly(ethylene oxide) (PEO) and release medium on the release of nifedipine (NP) from PEO tablets containing NP and to get some mechanistic insights into the release of NP. The tablets containing NP were prepared by direct compression, using a flat-faced punch and die. The molecular weights of PEOs used were 200K, 900K, 2000K and 7,000K. The release kinetics were studied for 24 hours in aqueous ethanol solution, using a dissolution tester at $36.5^{\circ}C$ and 100 rpm. Drug release rate increased, as the concentration of ethanol in the dissolution medium increased, due to the increased solubility of NP. As the molecular weight of PEO increased, release rate decreased, due to the slower swelling and dissolution of PEO. The power values obtained by fitting data to the power law expression $(M_t/M_{\infty}=kt^n)$ indicated that, at low ethanol concentration, the release of NP is governed by anomalous diffusion. However, as the ethanol concentration increases, diffusional release becomes to prevail over anomalous or zero-order release. Overall, these results provided some insights into the release of NP from PEO tablet.

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Controlled Ondansetron Release Based on Hydroxyethyl Starch Hydroxyethyl Methacrylate

  • Tahir, Muhammad Nazir;Adnan, Ahmad;Cho, Eunae;Jung, Seunho
    • Bulletin of the Korean Chemical Society
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    • 제33권12호
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    • pp.4035-4040
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    • 2012
  • Presented study describes the synthesis of photo cross-linkable and water soluble hydroxyethyl starch hydroxyethyl methacrylate (HESHEMA) samples with different degree of substitution (DS) by functionalization of hydroxyethyl starch (HES) with hydroxyethyl methacrylate (HEMA) or hydroxyethyl methacrylate carbonylimidazole (HEMACI) in DMSO using two different routes. It was revealed that the reaction time for HESHEMA synthesis can be reduced from 5 days to 24 h by conducting the reaction at $80^{\circ}C$ instead of at room temperature. Solubility of HESHEMA was found to be dependent on DS which in turn was dependent on ratio between HES and HEMA or HEMACI. HESHEMA samples with DS > 0.24 depicted insoluble in water, whereas the samples with DS < 0.05 did not form appreciable gel. HESHEMA samples with appropriate DS were converted into hydrogels by cross-linking polymer chains under UV radiations and resulting HESHEMA hydrogels showed swelling up to 1200%. Application of HESHEMA in controlled drug delivery was investigated by diffusion based encapsulation of Ondansetron, a serotonin 5-$HT_3$ receptor antagonist drug, mainly used for nausea and vomiting treatment.

Recent Development in the Rate Performance of Li4Ti5O12

  • Lin, Chunfu;Xin, Yuelong;Cheng, Fuquan;Lai, Man On;Zhou, Henghui;Lu, Li
    • Applied Science and Convergence Technology
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    • 제23권2호
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    • pp.72-82
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    • 2014
  • Lithium-ion batteries (LIBs) have become popular electrochemical devices. Due to the unique advantages of LIBs in terms of high operating voltage, high energy density, low self-discharge, and absence of memory effects, their application range, which was primarily restricted to portable electronic devices, is now being extended to high-power applications, such as electric vehicles (EVs) and hybrid electrical vehicles (HEVs). Among various anode materials, $Li_4Ti_5O_{12}$ (LTO) is believed to be a promising anode material for high-power LIBs due to its advantages of high working potential and outstanding cyclic stability. However, the rate performance of LTO is limited by its intrinsically low electronic conductivity and poor $Li^+$ ion diffusion coefficient. This review highlights the recent progress in improving the rate performance of LTO through doping, compositing, and nanostructuring strategies.

Interface formation between $MgF_2$ and Si(111) studied by LEED, AES, and TPD

  • Y.S. Chung;J.Y. Maeng;Kim, Sehun
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 1999년도 제17회 학술발표회 논문개요집
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    • pp.183-183
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    • 1999
  • The phases and interface formation of MgF2 on Si(111) were studied by using LEED, AES, and TPD. When thick MgF2 film was deposited on the Si(111) surface at RT뭉 annealed at higher temperatures, a sequence of LEED patterns (no LEED pattern $\longrightarrow$1$\times$1$\longrightarrow$3$\times$1$\longrightarrow$7$\times$7) was observed. On the 1$\times$1 model in which Mg adsorbs on T4 site and F on H3 site could explain the simultaneous desorption of SiF2 and Mg. When thin MgF2 film was deposited, and initial $\alpha$-$\times$1 phase transforms to 3$\times$3 and $\beta$-1$\times$1 by thermal annealing with a slow evaporation of F and diffusion of Mg into the surface. the 3$\times$3 surface changes to ${\gamma}$-1$\times$1 by the selective desorptioon of F under e-beam irradiation and subsesquently to a Mg-induced {{{{ SQRT { 3} }}}} structure by annealing at $600^{\circ}C$.

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Tersoff 포덴셜을 이용한 Si(001) 미사면 거동에 대한 분자동력학적 연구 (Molecular Dynamics Simulation on the Behavior of Si(001) Vicinal Surface by Using Empirical Tersoff Potential)

  • 최정혜;차필령;이승철;오정수;이광렬
    • 대한금속재료학회지
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    • 제47권1호
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    • pp.32-37
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    • 2009
  • Molecular dynamic simulations on the structural evolution of the Si(001) vicinal surfaces, which are tilted with respect to [100] and [110] directions were performed by using the empirical Tersoff potential. Tersoff potential was implemented at LAMMPS code and confirmed to describe the properties of Si. When the steps are generated along [100] direction, symmetric dimer rows formed with respect to the step edges. On the other hand, when the steps are generated along [110] direction, alternating dimer rows form with respect to the step edges. The configurational differences between the two vicinal surfaces were discussed in terms of the surface diffusion and the possibility of preventing step bunching for the (001) vicinal surface tilted along [100] direction was suggested.

An NMR Study on Molecular Motions of $\alpha$,2,6-Trichlorotoluene in Solution State

  • Ahn, Sang-Doo;Lee, Jo-Woong
    • Bulletin of the Korean Chemical Society
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    • 제15권7호
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    • pp.553-559
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    • 1994
  • Dynamics of $CH_2CI$ group in ${\alpha},2,6$-trichlorotoluene dissolved in $CDCl_3$ was studied by observing various relaxation modes for $^{13}C$ under proton undecoupled condition. Partially relaxed $^{13}C$ spectra were obtained at $34^{\circ}C$ as a function of evolution time after applying various designed pulse sequences to this $AX_2$ spin system. It was found that nonlinear regression analysis of the relaxation data for these magnetization modes could provide the information about dipolar and spin-rotational auto-correlation and cross-correlation spectral densities for fluctuation of the $^{13}C-^1H$ internuclear vector in $CH_2Cl$ group. The results show that the effect of cross-correlation is comparable in magnitude to that of auto-correlation and the relaxation in this spin system is dominated by dipolar mechanism rather than spin-rotational one. From the resulting spectral density data we could calculate the bond angle ${\angle}HCH\;(105.1$^{\circ}$) and elements of the rotational diffusion tensor for $CH_2Cl$ group.

Structure and Dynamics of Dilute Two-Dimensional Ring Polymer Solutions

  • Oh, Young-Hoon;Cho, Hyun-Woo;Kim, Jeong-Min;Park, Chang-Hyun;Sung, Bong-June
    • Bulletin of the Korean Chemical Society
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    • 제33권3호
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    • pp.975-979
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    • 2012
  • Structure and Dynamics of dilute two-dimensional (2D) ring polymer solutions are investigated by using discontinuous molecular dynamics simulations. A ring polymer and solvent molecules are modeled as a tangent-hard disc chain and hard discs, respectively. Some of solvent molecules are confined inside the 2D ring polymer unlike in 2D linear polymer solutions or three-dimensional polymer solutions. The structure and the dynamics of the 2D ring polymers change significantly with the number ($N_{in}$) of such solvent molecules inside the 2D ring polymers. The mean-squared radius of gyration ($R^2$) increases with $N_{in}$ and scales as $R{\sim}N^{\nu}$ with the scaling exponent $\nu$ that depends on $N_{in}$. When $N_{in}$ is large enough, ${\nu}{\approx}1$, which is consistent with experiments. Meanwhile, for a small $N_{in}{\approx}0.66$ and the 2D ring polymers show unexpected structure. The diffusion coefficient (D) and the rotational relaxation time ($\tau_{rot}$) are also sensitive to $N_{in}$: D decreases and $\tau$ increases sharply with $N_{in}$. D of 2D ring polymers shows a strong size-dependency, i.e., D ~ ln(L), where L is the simulation cell dimension. But the rotational diffusion and its relaxation time ($\tau_{rot}$) are not-size dependent. More interestingly, the scaling behavior of $\tau_{rot}$ also changes with $N_{in}$; for a large $N_{in}$ $\tau_{rot}{\sim}N^{2.46}$ but for a small $N_{in}$ $\tau_{rot}{\sim}N^{1.43}$.

Molecular Cloning and Characterization of the Gene for Outer Membrane Protein H in a Pasteurella multocida (D:4) Isolate from Pigs with Atrophic Rhinitis Symptoms in Korea

  • LEE, JEONG-MIN;KANG, SEO-YOUNG;PARK, SHIN-IN;WOO, HEE-JONG;KWON, MOO-SIK
    • Journal of Microbiology and Biotechnology
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    • 제14권6호
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    • pp.1343-1349
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    • 2004
  • A native strain of Pasteurella multocida was isolated from pigs suffering from severe atrophic rhinitis at domestic farms in Gyeonggi Province, Korea, and was identified as capsular serogroup 'D' and somatic serotype '4' by disc diffusion decapsulation and gel diffusion precipitation tests, respectively. The P. multocida (D:4) induced atrophic rhinitis in healthy pigs by the secondary infection. The gene for outer membrane protein H (ompH) of P. multocida (D:4) was cloned in Escherichia coli DH5$\alpha$ by PCR. The open reading frame of the ompH was composed of 1,023 bp, possibly encoding a protein with 341 amino acid residues containing a signal peptide of 20 amino acids at N-terminus, and the gene product with molecular mass of ca. 38 kDa was identified by SDS-PAGE. Hydropathy profiles indicated that there are two variable domains in the OmpH. To express the ompH in E. coli, the gene was manipulated in various ways. Expression of the truncated as well as full-length forms of the recombinant OmpH was fatal to the host E. coli BL21 (DE3). However, the truncated OmpH fused with GST was consecutively expressed in E. coli DH5$\alpha$. A large quantity of the fused polypeptide was purified through GST-affinity chromatography.