• Bulletin of the Korean Chemical Society
• /
• 제35권5호
• /
• pp.1501-1505
• /
• 2014

Molecular dynamics simulations were performed to understand the structural arrangement of water molecules around highly charged nanoparticles under aqueous conditions. The effect of two highly charged nanoparticles on the solvation charge asymmetry has been examined. We calculated the radial distribution functions of the components of water molecules around nanoparticles which have four charge types at two different salt concentrations. Even though the distributions of water molecules surrounding a sodium ion and a chloride ion are hardly affected by the charges of nanoparticles and the salt concentrations, those around highly charged nanoparticles are strongly influenced by the charges of nanoparticles, but hardly by the charges of nanoparticles and salt concentrations. We find that the distributions of hydrogen atoms in water molecules around one highly charged nanoparticle are dependent on the magnitude of the nanoparticle charge.

• 한국수소및신에너지학회논문집
• /
• 제12권3호
• /
• pp.231-238
• /
• 2001

Electrocatalytic activity of palladium for hydrogen oxidation and reduction was studied using AC impedance method. The system under study was arranged in electrolytic mode consisting of Pd electrode under study, Pt counter electrode and Nafion electrolyte between them. Two types of Pd electrodes were used - carbon-supported Pd (Pd/C) and Pd foil electrode. Pd/C anode contacting pure hydrogen showed a steady decrease of charge transfer resistance with the increase of anodic overpotential, which is an opposite trend to that found with Pd foil anode. But Pd foil cathode also exhibited a decrease of the resistance with the increase of cathodic overpotential. The relationship between imposition of overpotential and subsequent change of the charge transfer resistance is determined by the ratio of the rate of faradaic process to the rate of mass transportation; if mass transfer limitation holds, increase of overpotential accompanies the increase of charge transfer resistance. Regardless of the physical type of Pd electrode, the anode contacting hydrogen/oxygen gas mixture did not reveal any independent arc originated from local anodic oxygen reduction.

• Bulletin of the Korean Chemical Society
• /
• 제7권5호
• /
• pp.380-384
• /
• 1986

The infrared intensities of $CH_{4}$ and $CD_{4}$ are analyzed. The experimental dipole moment derivatives thus obtained are compared with corresponding values from the molecular orbital calculations. The theoretical results are analyzed for the charge-charge flux-overlap(CCFO) electronic contributions to the dipole derivatives.

• 대한전기학회:학술대회논문집
• /
• 대한전기학회 1997년도 추계학술대회 논문집 학회본부
• /
• pp.302-304
• /
• 1997

Chemical structure and electrical properties such as water treeing and space charge accumulation of various raw materials(XLPE) used for power cable insulation were investigated. It was found that chemical structure was changed after crosslinking reaction and every materials have different amounts of DCP and antioxidant. Electrical properties were also changed after extraction using $CHCl_3$ and xylene. Water tree length was smaller with additives such as DCP and antioxidant and bigger with low molecular weight components of polyethylene than that of extracted samples. Heterocharge was changed into homocharge after extraction. This shows that additives and low molecular weight components of polyethylene cause the heterocharge.

• Macromolecular Research
• /
• 제16권4호
• /
• pp.320-328
• /
• 2008

We established a thermodynamic framework of group contribution method based on modified double lattice (MDL) model. The proposed model included the long-range interaction contribution caused by the Coulomb electrostatic forces, the middle-range interaction contribution from the indirect effects of the charge interactions and the short-range interaction from modified double lattice model. The group contribution method explained the combinatorial energy contribution responsible for the revised Flory-Huggins entropy of mixing, the van der Waals energy contribution from dispersion, the polar force, and the specific energy contribution from hydrogen bonding. We showed the solvent activities of various polymer solution systems in comparison with theoretical predictions based on experimental data. The proposed model gave a very good agreement with the experimental data.

• 한국세라믹학회지
• /
• 제20권3호
• /
• pp.205-210
• /
• 1983

The determination of charge density and charge distribution in montmorillonite are discussed. The method is based on cation exchange of the inorganic interlayer cations against decylammonium ion and molecular intercalation of n-alcanol. The results obtained from Yougil-bentonite show that charge density of 0.37 per unit formula and cation exchange capacity of 102.5 meq/100g.

• Food Science and Biotechnology
• /
• 제15권2호
• /
• pp.163-167
• /
• 2006

Pectin was enzymatically extracted from industrial lemon pomace by using an endo-polygalacturonase from Aspergillus niger as a processing aid and compared to pectin extraction by hot hydrochloric acid. The yield of pectin was 17.6 and 20.2% with enzymatic and acidic treatments, respectively. The molecular weight distribution did not vary greatly between the samples extracted with enzyme or acid. Large differences in charge density were observed, however, when the samples were analyzed by anionic-exchange chromatography. Pectin extracted by the enzymatic treatment indicated higher charge density than that obtained by hydrochloric acid. The higher charge density could due to the presence of endogenous lemon pectinesterase, which was activated at low pH 4.5 in situ conditions during the process of enzymatic extraction, leading to low methoxylated pectin with a higher charge density.

• 접착 및 계면
• /
• 제21권4호
• /
• pp.129-134
• /
• 2020

공액분자반도체와 고분자절연체 계면에서 전하트래핑을 이해하는 것은 장시간 구동가능한 안정성 높은 유기전계효과 트랜지스터(이하 유기트랜지스터) 개발을 위해 중요하다. 본 연구에서는 다양한 분자량의 고분자절연체를 이용한 유기트랜지스터의 전하이동 특성을 평가하였다. Polymethyl methacrylate (PMMA) 표면 위에 적층된 펜타센 공액반도체의 모폴로지와 결정성은 PMMA 분자량에 무관함이 나타났다. 그 결과 트랜지스터 소자의 초기 트랜스퍼 곡선과 전하이동도는 분자량에 상관없었다. 하지만, 적정한 상대습도 환경에서 소자에 바이어스가 인가되었을 경우, 바이어스 스트레스 효과로 불리는 드레인전류 감소와 트랜스퍼 곡선 이동은 PMMA 분자량이 감소할수록 증대됨이 관찰되었다(분자량 효과). 분자량 효과에 의한 전하트래핑은 회복이 매우 어려운 비가역적인 과정임을 밝혀 내었다. 이러한 분자량 효과는 PMMA 존재하는 고분자사슬 말단의 밀도 변화에 의한 것으로 판단된다. 즉, PMMA 고분자사슬 말단이 가지는 자유부피가 전하트랩으로 작용하여 분자량에 민감한 바이어스 스트레스 효과를 일으킨 것으로 판단된다.

• 한국전산구조공학회논문집
• /
• 제34권4호
• /
• pp.191-197
• /
• 2021

분자동역학에서의 원자들의 유도전하를 계산하기 위해서는 유도전하를 미지수로 하는 선형방정식을 풀어야 하는데 원자들의 위치가 변화할 때마다 필요한 계산이므로 상당한 계산비용이 요구된다. 따라서 효율적인 유도전하 계산 방법은 다양한 시스템을 해석하기 위해서 필수적이다. 본 연구에서는 constraints가 존재하는 Lagrange 방정식의 해에 대한 선형 시스템, 즉 saddle point를 가지는 문제를 해결하기 위해서 Uzawa method를 도입하였다. Uzawa 매개변수가 수렴 속도에 영향을 미치는 단점을 극복하고 행렬 연산의 효율성을 위해서 Schur complement와 preconditioned conjugate gradient (PCG) 방법을 통해 계산의 효율성을 극대화하는 가속 Uzawa algorithm을 적용한다. 두 금속 나노입자가 전기장에 놓여진 분자동역학 수치모델을 통해서 제시된 방법이 유도전하계산의 수렴성, 효율성 측면에서 모두 향상된 결과를 도출함을 확인하였다. 특히 기존의 가우스 소거법에 의한 계산보다 약 1/10으로 계산비용이 절감되었고, 기본 Uzawa method에 비하여 conjugate gradient (CG)의 높은 수렴성이 입증되었다.

• Bulletin of the Korean Chemical Society
• /
• 제25권6호
• /
• pp.937-940
• /
• 2004