In this paper, the commercial anion exchange resin (IRA900) was used to investigate the adsorption properties, comparing the anion selectivity of phosphate and sulfate in water. The phosphate removal efficiency was 29.6% less than sulfate in single condition, and significantly decreased from 44.8% to 3.47 in mixed conditions while sulfate removal efficiency remained unchanged, confirming a higher selectivity for sulfate over phosphate. In the pH effect, phosphate removal efficiency increased with increase of pH due to the increased HPO4 2- species. The total removal efficiency of phosphate and sulfate was obtained approximately 62% in mixed condition, regardless of solution pH, indicating that the total anion exchange capacity was not influenced in the pH. The values of qmL and bL derived from Langmuir isotherm equation were 11.5 and 8.10 times higher for sulfate than for phosphate in mixed conditions. In single condition, sulfate and phosphate reached to equilibrium at 6 and 3 h, respectively. In mixed condition, phosphate was desorbed by the sulfate after 1h and the time to equilibrium for sulfate was retarded to 6h. Furthermore, when comparing the separation factor (αP/S), increasing the initial concentration led to higher selectivity of phosphate.

Electrical and thermal transport properties of a polycrystalline carrier-doped wide-gap semiconductor LaCu1-δ S0.5Se0.5O (δ = 0.01), in which the CuCh (Ch = S, Se) layer works as conducting layer, were measured at temperatures 473~673 K. The presence of δ = 0.01 copper defects dramatically reduces the electrical resistivity (ρ) to approximately one part per million compared to that of δ = 0 at room temperature. The polycrystalline δ = 0.01 sample exhibited ρ of 1.3 × 10-3 Ωm, thermal conductivity of 6.0 Wm-1 K-1, and Seebeck coefficient (S) of 87 μVK-1 at 673 K. The maximum value of the dimensionless figure of merit (ZT) of the δ = 0.01 sample was calculated to be 6.4 × 10-4 at T = 673 K. The ZT value is far smaller than a ZT ~ 0.01 measured for a nominal LaCuSeO sample. The smaller ZT is mainly due to the small S measured for LaCu1-δS0.5Se0.5O (δ = 0.01). According to the Debye model, above 300 K phonon thermal conductivity in a pure lattice is inversely proportional to T, while thermal conductivity of the δ = 0.01 sample increases with increasing T.

음이온 교환막(AEM) 수전해용 AEM 소재 개발은 재생 에너지를 활용한 수소 생산 기술을 개선하는 데 중요한 역할을 한다. 이러한 소재를 설계하고 최적화하는 데 분자동역학 전산모사가 유용하게 사용되지만, 전산모사 결과의 정확도 는 사용된 force-field에 크게 의존한다. 본 연구의 목적은 AEM 소재의 구조와 이온 전도 특성을 예측할 때 force-field 선택 이 미치는 영향을 체계적으로 조사하는 것이다. 이를 위해 poly(spirobisindane-co-aryl terphenyl piperidinium) (PSTP) 구조를 모델 시스템으로 선택하고 COMPASS III, pcff, Universal, Dreiding 등 네 가지 주요 force-field를 비교 분석하였다. 각 force-field의 특성과 한계를 평가하기 위해 298~353 K의 온도 범위에서 수화 채널 형태, 물 분자와 수산화 이온의 분포, 수산 화 이온 전도성을 계산하였다. 이를 통해 AEM 소재의 분자동역학 전산모사에 가장 적합한 force-field를 제시하고, 고성능 AEM 소재 개발을 위한 계산 지침을 제공하고자 한다.