• 제목/요약/키워드: hydrogen bonds

검색결과 375건 처리시간 0.023초

Terahertz Spectroscopy and Molecular Dynamics Simulation of Five Citrates

  • Siyu Qian;Bo Peng;Boyan Zhang;Jingyi Shu;Zhuang Peng;Bo Su;Cunlin Zhang
    • Current Optics and Photonics
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    • 제8권1호
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    • pp.86-96
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    • 2024
  • This research investigation employs a terahertz (THz) time-domain spectroscopy system to study the terahertz spectral characteristics of five different citrates in both solution and solid state. The citrates under examination are lithium citrate, monosodium citrate, disodium citrate, trisodium citrate, and potassium citrate. The results show that the THz absorption coefficients of the first four citrate solutions exhibit a decreasing trend with increasing concentration. However, the potassium citrate solution shows an opposite phenomenon. At the same time, the absorption coefficients of lithium citrate, trisodium citrate, and potassium citrate solutions are compared at the same concentration. The results indicate that the absorption coefficient of citrate solution increases in proportion to the increase of metal cation radius, which is explained from the perspective of the influence of metal cations on hydrogen bonds. In addition, we also study the absorption peaks of solid citrates, and characterize the formation mechanism of the absorption peaks by molecular dynamics simulations. This methodology can be further extended to the study of multitudinous salts, presenting theoretical foundations for the detection in food and medicine industries.

유청단백질로 만들어진 식품포장재에 관한 연구

  • 김성주
    • 한국유가공학회:학술대회논문집
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    • 한국유가공기술과학회 2002년도 제54회 춘계심포지움 - 우유와 국민건강
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    • pp.59-60
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    • 2002
  • Edible films such as wax coatings, sugar and chocolate covers, and sausage casings, have been used in food applications for years$^{(1)}$ However, interest in edible films and biodegradable polymers has been renewed due to concerns about the environment, a need to reduce the quantity of disposable packaging, and demand by the consumer for higher quality food products. Edible films can function as secondary packaging materials to enhance food quality and reduce the amount of traditional packaging needed. For example, edible films can serve to enhance food quality by acting as moisture and gas barriers, thus, providing protection to a food product after the primary packaging is opened. Edible films are not meant to replace synthetic packaging materials; instead, they provide the potential as food packagings where traditional synthetic or biodegradable plastics cannot function. For instance, edible films can be used as convenient soluble pouches containing single-servings for products such as instant noodles and soup/seasoning combination. In the food industry, they can be used as ingredient delivery systems for delivering pre-measured ingredients during processing. Edible films also can provide the food processors with a variety of new opportunities for product development and processing. Depends on materials of edible films, they also can be sources of nutritional supplements. Especially, whey proteins have excellent amino acid balance while some edible films resources lack adequate amount of certain amino acids, for example, soy protein is low in methionine and wheat flour is low in lysine$^{(2)}$. Whey proteins have a surplus of the essential amino acid lysine, threonine, methionine and isoleucine. Thus, the idea of using whey protein-based films to individually pack cereal products, which often deficient in these amino acids, become very attractive$^{(3)}$. Whey is a by-product of cheese manufacturing and much of annual production is not utilized$^{(4)}$. Development of edible films from whey protein is one of the ways to recover whey from dairy industry waste. Whey proteins as raw materials of film production can be obtained at inexpensive cost. I hypothesize that it is possible to make whey protein-based edible films with improved moisture barrier properties without significantly altering other properties by producing whey protein/lipid emulsion films and these films will be suitable far food applications. The fellowing are the specific otjectives of this research: 1. Develop whey protein/lipid emulsion edible films and determine their microstructures, barrier (moisture and oxygen) and mechanical (tensile strength and elongation) properties. 2. Study the nature of interactions involved in the formation and stability of the films. 3. Investigate thermal properties, heat sealability, and sealing properties of the films. 4. Demonstrate suitability of their application in foods as packaging materials. Methodologies were developed to produce edible films from whey protein isolate (WPI) and concentrate (WPC), and film-forming procedure was optimized. Lipids, butter fat (BF) and candelilla wax (CW), were added into film-forming solutions to produce whey protein/lipid emulsion edible films. Significant reduction in water vapor and oxygen permeabilities of the films could be achieved upon addition of BF and CW. Mechanical properties were also influenced by the lipid type. Microstructures of the films accounted for the differences in their barrier and mechanical properties. Studies with bond-dissociating agents indicated that disulfide and hydrogen bonds, cooperatively, were the primary forces involved in the formation and stability of whey protein/lipid emulsion films. Contribution of hydrophobic interactions was secondary. Thermal properties of the films were studied using differential scanning calorimetry, and the results were used to optimize heat-sealing conditions for the films. Electron spectroscopy for chemical analysis (ESCA) was used to study the nature of the interfacial interaction of sealed films. All films were heat sealable and showed good seal strengths while the plasticizer type influenced optimum heat-sealing temperatures of the films, 130$^{\circ}$C for sorbitol-plasticized WPI films and 110$^{\circ}$C for glycerol-plasticized WPI films. ESCA spectra showed that the main interactions responsible for the heat-sealed joint of whey protein-based edible films were hydrogen bonds and covalent bonds involving C-0-H and N-C components. Finally, solubility in water, moisture contents, moisture sorption isotherms and sensory attributes (using a trained sensory panel) of the films were determined. Solubility was influenced primarily by the plasticizer in the films, and the higher the plasticizer content, the greater was the solubility of the films in water. Moisture contents of the films showed a strong relationship with moisture sorption isotherm properties of the films. Lower moisture content of the films resulted in lower equilibrium moisture contents at all aw levels. Sensory evaluation of the films revealed that no distinctive odor existed in WPI films. All films tested showed slight sweetness and adhesiveness. Films with lipids were scored as being opaque while films without lipids were scored to be clear. Whey protein/lipid emulsion edible films may be suitable for packaging of powder mix and should be suitable for packaging of non-hygroscopic foods$^{(5,6,7,8,)}$.

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Acetone 4-Benzylthiosemicarbazone의 결정 및 분자구조 (The Crystal and Molecular Structure of Acetone 4-Benzylthiosemicarbazone)

  • 박영자;안중태
    • 대한화학회지
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    • 제29권2호
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    • pp.73-79
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    • 1985
  • Acetone 4-benzylthiosemicarbazone의 결정 구조를 단결정 X-선 회절법에 의하여 연구하였다. 결정은 단사축계에 속하며, 공간군은 $P2_1/c$, 단위세포내에는 4개의 분자가 들어있고 단위세포 상수는 a = 10.249(7), b = 11.403(9), c = 10.149(7)${\AA}$, ${\beta}$ = 90.9$(1)^0$이다. 회절농도는 4축자동회절장치에 의하여 얻었다. 분자구조는 직접법에 의하여 밝혔으며, 최소자승법으로 정밀화한 결과 1554반점에 대하여 최종 신뢰도 R값은 0.045이었다. 분자내에서 S-C(8)-N(2)-N(3)-C(9)-C(10) 원자들은 zigzag planar chain을 이루고 있다. 분자들은 2종류의 수소결합에 의하여 연결되어 있다. 하나는 N-H${\cdots}$S 분자간 수소결합으로 길이는 3.555${\AA}$이며 분자들을 이량체 처럼 붙들어 주고 있다. 다른 하나는 N-H${\cdots}$N 분자내수소결합으로 길이는 2.568${\AA}$이다. 이화합물의 분자구조를 구조가 이미 밝혀진 다른 thiosemicarbazone 유도체들과 비교 고찰하였다.

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MeOH-MeCN 혼합용매계에서 4-치환-2,6-이니트로 염화벤젠과 아닐린 치환체와의 반응에 대한 속도론적 연구 (Kinetic Studies on the Reaction of 4-Substituted-2,6-dinitrochlorobenzenes with Substituted Anilines in MeOH-MeCN Mixtures)

  • 강대호;구인선;이종건;이익춘
    • 대한화학회지
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    • 제29권6호
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    • pp.565-574
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    • 1985
  • MeOH-MeCN 혼합용매계에서 4-치환-2,6-이니트로염화벤젠과 아닐린 치환제 사이의 친핵성 치환반응속도를 전기 전도법에 의해 측정하였다. 기질의 고리에 있는 치환기의 치환기변화에 따른 속도상수의 크기순서는 4-$NO_2{\gg}4-CN {\gg}$4-$CF_3$이었고, 아닐린 고리에 있는 치환기에 의한 속도상수의 크기는 p-O$CH_3 {\gg}p- CH_3{\gg}H {\gg}p-Cl{\gg}m-NO_2$ 순서였다. MeOH함량이 많은 용매에서 속도상수가 MeCN 함량이 많은 용매속에서의 속도상수보다 컸다. MeOH-MeCN 혼합용매계와 친핵체 변화에 대한 속도론적 연구로 볼 때 Cl의 이탈단계가 속도결정단계로 보여졌다. MeOH에 의한 친전자적 촉매작용은 알코올의 수소와 이탈기 염소원자 사이의 전이상태에서 수소결합 형성으로 이루어지고 친핵성 촉매작용은 전이상태에서 알코올의 산소와 아민의 수소사이의 수소결합에 의한 것으로 생각 되었다. 모든 이의 사실로 보아 본 반응은 제 2단계가 속도결정단계인 $S_N$Ar메카니즘으로 진행됨을 알 수 있고 이와 같은 메카니즘은 PES모형으로도 설명할 수 있다.

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Ethylene Glycol 유사체가 탈회된 상아질의 물리적 성질에 미치는 영향 (THE EFFECT OF ETHYLENE GLYCOL ANALOGS ON MECHANICAL PROPERTIES OF MOIST DEMINERALIZED DENTIN MATRIX)

  • 이경하;조영곤;이광원
    • Restorative Dentistry and Endodontics
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    • 제31권4호
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    • pp.290-299
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    • 2006
  • 본 연구에서는 상아질의 항복인장강도 (UTS)나 탄성계수 (E)와 같은 물리적 특성이 적용된 용매틀의 각각에 대한 Hoy의 수소결합 용해도 매개변수에 반비례한다는 가설을 설정하고 실험한 결과 가설이 입증되었으며 이를 토대로 다음과 같은 결론을 유도하여 보았다. 첫째는 탈회된 상아질의 인장 특성 및 물성이 가해진 극성 용매의 수소결합능에 밀접히 연관되어 있다는 것이며, 둘째는 낮은 수소결합능을 가진 용매는 교원섬유 층 내에서 새로운 펩타이드간 수소결합을 유도함으로써 탈회된 상아질의 인장력 및 탄성계수를 증가시킨다는 결과이다. 셋째로는 이러한 결과들을 토대로 높은 수소결합능을 가진 용매들은 새로운 펩타이드간 수소결합의 형성을 차단하여 탈회된 상아질의 구조적 특성을 유지시킬 수 있다는 결론을 도출하였다.

Sodium Sulfisoxazole Hexahydrate의 결정 및 분자구조와 수소결합에 관한 연구 (The Crystal and Molecular Structure of Sodium Sulfisoxazole hexahydrate)

  • 박영자;구정회
    • 대한화학회지
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    • 제20권1호
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    • pp.19-34
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    • 1976
  • Sodium sulfisoxazole hexahydrate, $C_{11}H_{12}N_3O_3SNa{\cdot}6H_2O$의 결정 및 분자구조를 X-선 회절법으로 해명하였다. 이 화합물의 결정은 공간군 $P2_1/c$에 속하는 단사형으로 a = 15.68(3), b = 7.70(2), c = $17.94(4){\AA}$, ${\beta}$ = $118(2)^{\circ}$ and Z = 4이다. Weissenberg 사진 촬영으로 얻은 회절반점의 총수는 1717개이며 중원자법을 적용하여 구조해명을 한 후 최소 자승법으로 정밀화하였으며 최종 R값은 0.14이다. Benzene ring과 isoxazole ring은 평면구조를 가지며 서로 $60^{\circ}$의 각을 이루고 있다. 나트륨 원자는 다섯개의 물의 산소 원자들과 N(1)으로 만들어진 찌그러진 팔면체로 배위되어 있다. 분자들은 결정내에서 14개의 서로 다른 종류의 수소결합으로 결합되어 있다. 여섯종류의 $O-H{\cdots}O-H$, 세종류의 $O-H{\cdots}O,$ 두종류의 $O-H{\cdots}N$및 각각 한종류의 $N-H{\cdots}O,$ $O-H{\cdots}N$, $N-H{\cdots}O-H$ 수소결합들이며 그 길이는 2.71에서 $3.04{\AA}$까지이다.

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$Mn^{2+}$-치환 제올라이트 A 의 수화 및 탈수 구조에 관한 연구 (A Study on the Hydrated and Dehydrated $Mn^{2+}$-Exchanged Zeolite A)

  • 박종열;김양;김은식;최상구
    • 대한화학회지
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    • 제33권6호
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    • pp.623-632
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    • 1989
  • $Mn^{2+}$-치환 제올라이트 A는 가열 탈수되어도 그 구조가 열적을 안정하였다. $Mn_{4,5}Na_3-A$의 수화상태 및 탈수상태에 있어서의 골조원자, 이온 및 물분자들의 위치와 결합에너지를 몇가지 퍼텐셜 함수들을 써서 계산하여 구하였다. 탈수상태의 $Mn_{4,5}Na_3-A$에 있어서 골조원자들의 결합에너지는 열적으로 안정한 것으로 알려져 있는 탈수상태의 $Ca^{2+}$-치환 제올라이트 A($Ca_6$-A) 및 $Co^{2+}$- 치환제올라이트 A($Co_4Na_4-A$)의 그것과 비슷하였다. $Mn^{2+}$-치환 제올라이트 A 골조 내에는 결합에너지의 결합형식이 서로 다른 세 가지 그룹의 물분자들 즉 인접 물분자 또는 골조 산소원자와 수소결합을 하고 있는 물; W(I), $Na^+$이온에 배위되면서 인접 물 분자와 수소결합을 하는 물; W(II) 및 $Mn^{2+}$에 배위면서 수소결합을 하는 W(III)그룹의 물분자들이 존재하였으며 그들의 결합에너지 및 탈수반응의 활성화에너지의 크기 순서는 W(III) > W(II) > W(I)이였다.

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PECVD에 의한 Sirich 산화막의 특성 (Characteristics of Silicon Rich Oxide by PECVD)

  • 강선화;이상규;박홍락;고철기;최수한
    • 한국재료학회지
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    • 제3권5호
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    • pp.459-465
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    • 1993
  • SOG박막 밑에 층간 절연박으로 사용하는 PECVD산화막을 Si rich산화막으로 만들어 줌으로써 실리콘 dangling bond가 수소원자나 수분과 결합하여 SOG박막으로 부터 침투되는 수소원자나 수분의 확산을 억제하므로서 소작 열화되는 것을 방지한다. 이러한 Si rich산화막의 기본 특성을 알아보기 위하여 LF/HF power비와 $SiH_4/N_2O$ gas유량비를 변화시켜서 박막 특성을 조사하였다. 저주파 power만 변화시킨 경우, 증착속도가 감소하고 굴절율과 압축응력에 증가하며 FTIR에서 3300$\textrm{cm}^{-1}$~3800$\textrm{cm}^{-1}$영역의 수분에 의한 peak이 감소하는 것으로 보아 박막이 치밀해짐을 알 수 있고, $SiH_{4}$기체유량을 증가시킨 경우엔 증착속도, 굴절율, 식각속도는 증가하나 압축응력은 감소한다. FTIR에서 Si-O-Si peak의 세기가 감소하고 낮은 파수영역으로 이동하며, AES분석 결과에서 일반적인 oxide(Si:0=1:1.98)에서 보다 Si:O비가 1:1.23으로 낮아 PECVD산화 막내의 Si danling bond가 증가했음을 알 수 있었다.

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Comparative study of thermal gelation properties and molecular forces of actomyosin extracted from normal and pale, soft and exudative-like chicken breast meat

  • Li, Ke;Liu, Jun-Ya;Fu, Lei;Zhao, Ying-Ying;Bai, Yan-Hong
    • Asian-Australasian Journal of Animal Sciences
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    • 제32권5호
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    • pp.721-733
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    • 2019
  • Objective: The objectives of this study were to investigate the thermal gelation properties and molecular forces of actomyosin extracted from two classes of chicken breast meat qualities (normal and pale, soft and exudative [PSE]-like) during heating process to further improve the understanding of the variations of functional properties between normal and PSE-like chicken breast meat. Methods: Actomyosin was extracted from normal and PSE-like chicken breast meat and the gel strength, water-holding capacity (WHC), protein loss, particle size and distribution, dynamic rheology and protein thermal stability were determined, then turbidity, active sulfhydryl group contents, hydrophobicity and molecular forces during thermal-induced gelling formation were comparatively studied. Results: Sodium dodecyl sulphate-polyacrylamide gel electrophoresis showed that protein profiles of actomyosin extracted from normal and PSE-like meat were not significantly different (p>0.05). Compared with normal actomyosin, PSE-like actomyosin had lower gel strength, WHC, particle size, less protein content involved in thermal gelation forming (p<0.05), and reduced onset temperature ($T_o$), thermal transition temperature ($T_d$), storage modulus (G') and loss modulus (G"). The turbidity, reactive sulfhydryl group of PSE-like actomyosin were higher when heated from $40^{\circ}C$ to $60^{\circ}C$. Further heating to $80^{\circ}C$ had lower transition from reactive sulfhydryl group into a disulfide bond and surface hydrophobicity. Molecular forces showed that hydrophobic interaction was the main force for heat-induced gel formation while both ionic and hydrogen bonds were different significantly between normal and PSE-like actomyosin (p<0.05). Conclusion: These changes in chemical groups and inter-molecular bonds affected protein-protein interaction and protein-water interaction and contributed to the inferior thermal gelation properties of PSE-like meat.

X-ray Diffraction and Infrared Spectroscopy Studies on Crystal and Lamellar Structure and CHO Hydrogen Bonding of Biodegradable Poly(hydroxyalkanoate)

  • Sato Harumi;Murakami Rumi;Zhang Jianming;Ozaki Yukihiro;Mori Katsuhito;Takahashi Isao;Terauchi Hikaru;Noda Isao
    • Macromolecular Research
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    • 제14권4호
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    • pp.408-415
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    • 2006
  • Temperature-dependent, wide-angle, x-ray diffraction (WAXD) patterns and infrared (IR) spectra were measured for biodegradable poly(3-hydroxybutyrate) (PHB) and its copolymers, poly(3-hydroxybutyrate-co-3-hydroxyhexanoate) P(HB-co-HHx) (HHx=2.5, 3.4, 10.5, and 12 mol%), in order to explore their crystal and lamellar structure and their pattern of C-H...O=C hydrogen bonding. The WAXD patterns showed that the P(HB-co-HHx) copolymers have the same orthorhombic system as PHB. It was found from the temperature-dependent WAXD measurements of PHB and P(HB-co-HHx) that the a lattice parameter is more enlarged than the b lattice parameter during heating and that only the a lattice parameter shows reversibility during both heating and cooling processes. These observations suggest that an interaction occurs along the a axis in PHB and P(HB-co-HHx). This interaction seems to be due to an intermolecular C-H...O=C hydrogen bonding between the C=O group in one helical structure and the $CH_3$ group in the other helical structure. The x-ray crystallographic data of PHB showed that the distance between the O atom of the C=O group in one helical structure and the H atom of one of the three C-H bonds of the $CH_3$ group in the other helix structure is $2.63{\AA}$, which is significantly shorter than the sum of the van der Waals separation ($2.72{\AA}$). This result and the appearance of the $CH_3$ asymmetric stretching band at $3009 cm^{-1}$ suggest that there is a C-H...O=C hydrogen bond between the C=O group and the $CH_3$ group in PHB and P(HB-co-HHx). The temperature-dependent WAXD and IR measurements revealed that the crystallinity of P(HB-co-HHx) (HHx =10.5 and 12 mol%) decreases gradually from a fairly low temperature, while that of PHB and P(HB-co-HHx) (HHx = 2.5 and 3.5 mol%) remains almost unchanged until just below their melting temperatures. It was also shown from our studies that the weakening of the C-H...O = C interaction starts from just above room temperature and proceeds gradually increasing temperature. It seems that the C-H...O=C hydrogen bonding stabilizes the chain holding in the lamellar structure and affects the thermal behaviour of PHB and its copolymers.