SEBS계 양이온교환막의 분자동역학모사 실험

손태양,Elena Tocci,박치훈,남상용 한국막학회 2016 한국막학회 총회 및 학술발표회 Vol.2016 No.05

전기 탈이온 공정(EDI)은 전기투석법과 이온교환수지법을 혼합한 공정으로 알려져 있고, 모듈은 전기투석을 위한 양이온교환막과 음이온교환막 사이에 이온 교환수지를 채워 넣는 형태로 제조된다. 모듈 제조에 사용되는 양이온교환막을 고무상의 고분자 SEBS triblock copolymer를 이용하여 sulfonation을 진행하여 S-SEBS 양이온교환막을 제조하였다. 제조된 양이온교환막의 특성평가를 진행하였고, 술폰화시킨 SEBS, 물 분자, 히드로늄 이온을 모델링하여 술폰화시킨 SEBS, 히드로늄 이온과 물분자의 의 동역학을 분자동역학시뮬레이션을 이용해서 살펴 본 뒤 비교분석을 진행했다.

이온교환능력을 향상 시킨 양이온 교환막의 분자동역학모사 실험

손태양,Elena Tocci,박치훈,남상용 한국막학회 2016 한국막학회 총회 및 학술발표회 Vol.2016 No.11

기존의 전기 탈이온 공정(EDI)은 전기투석법과 이온교환수지법을 혼합한 공정으로 알려져있다. 여기서의 모듈은 전기투석을 위한 양이온교환막과 음이온교환 막이 있고 이 막 사이에 이온교환수지를 채워 넣는 형태로 제조된다. 이에 이용 되는 양이온교환막으로 술폰화시켜 이온교환능을 가지게한 sulfonated SEBS triblock copolymer를 이용했다. 게다가 술폰화시킨 SEBS, 물 분자, 히드로늄 이온을 모델링하고 술폰화시킨 SEBS, 히드로늄 이온과 물분자의 의 동역학을 분자동역학시뮬레이션을 이용해서 살펴보았다. 그리고 실제 실험을 통한 비교분석 을 진행했다.

At slaughtering and post mortem characteristics on Traditional market ewes and Halal market ewes in Tuscany

Sargentini, Clara,Tocci, Roberto,Campostrini, Matteo,Pippi, Eleonora,Iaconisi, Valeria Korean Society of Animal Sciences and Technology 2016 한국축산학회지 Vol.58 No.9

Background: The aim of this work was the comparison between the carcass and the meat ewes of the regional Traditional market and the Islamic religious (Halal) market. Methods: Thirty and 20 at the end of career traditional market and Halal market ewes were slaughtered following the EC (European Council, 2009) animal welfare guidelines. Live weight of ewes was taken and dressing percentage of carcasses was calculated. On every carcass zoometric measurement and the evaluation trough the EU grid rules were performed. On the Musculus longissimus thoracis of 12 Traditional market carcasses and 11 Halal market carcasses the physical-chemical and nutritional analysis were performed. Consumer tests for liking meat ewe were performed in order to find consumer's preference level for Traditional and Halal markets ewe meat. Considering as fixed factor the ewe meat market (Traditional and Halal), results were submitted to oneway Analysis of Variance (ANOVA) and to Principal Component Analysis (PCA). Results: The Halal market ewes have shown lower dressing percentages ($42.91{\pm}0.82$ vs $46.42{\pm}0.69$) and lower conformation score ($4.5{\pm}0.5$ vs $7.8{\pm}0.4$). The Halal market meat showed higher cooking loss in oven ($37.83{\pm}1.20$ vs $32.03{\pm}1.15%$), lesser Chroma value ($18.63{\pm}0.70$ vs $21.84{\pm}0.67$), and lesser Hue angle value ($0.26{\pm}0.02$ vs $0.34{\pm}0.02$). This product had also lower fat percentage ($4.2{\pm}0.4$ vs $7.09{\pm}0.4$). The traditional market meat had higher percentage in monounsatured fatty acids (MUFA) ($43.84{\pm}1.05$ vs $38.22{\pm}1.10$), while the Halal market meat had higher percentage in ${\omega}3$ poliunsatured fatty acids (PUFA) ($5.04{\pm}0.42$ vs $3.60{\pm}0.40$). The consumer test showed as the ewe meat was appreciate by the consumers. Conclusions: Both meat typologies have shown good nutritional characteristics. The traditional market meat had higher MUFA composition, and a better MUFA/satured fatty acids (SFA) ratio, while the Halal market meat had higher PUFA composition. These results were also supported by the PCA. The consumers preferred the traditional market meat.

전기흡착 탈이온 공정용 양이온 교환막의 분자동역학모사 실험

손태양,김득주,Elena Tocci,박치훈,남상용 한국막학회 2015 한국막학회 총회 및 학술발표회 Vol.2015 No.05

기존의 전기 탈이온 공정(EDI)은 전기투석법과 이온교환수지법을 혼합한 공정으로 알려져있다. 여기서의 모듈은 전기투석을 위한 양이온교환막과 음이온교환막이 있고 이 막 사이에 이온교환수지를 채워 넣는 형태로 제조된다. 이것을 기초로 요즘 전기 흡착 탈이온(EAD) 공정은 바이폴라막과 이온교환수지를 이용해서 모듈을 제조하고 있다. 그래서 모듈에 이용되는 양이온교환막으로 술폰화시킨 SEBS triblock copolymer를 이용했다. 게다가 술폰화시킨 SEBS, 물 분자, 히드로늄 이온을 모델링하고 술폰화시킨 SEBS, 히드로늄 이온과 물분자의 의 동역학을 분자동역학시뮬레이션을 이용해서 살펴보았다. 그리고 실제 실험을 통한 비교분석을 진행했다.

Prediction of Microstructure for AISI316L Steel from Numerical Simulation of Laser Powder Bed Fusion

Maria Beatrice Abrami,Marialaura Tocci,Muhannad Ahmed Obeidi,Dermot Brabazon,Annalisa Pola 대한금속·재료학회 2022 METALS AND MATERIALS International Vol.28 No.11

Laser powder bed fusion (L-PBF) success in the industrial scenario strongly depends on the ability to manufacture componentswithout defects and with high building rates, but also on the ability to effectively control the microstructure to gain therequired properties in the final component. In this regard, the recently developed numerical simulation software of L-PBFtechnologies can represent an effective tool, since many of them provide solidification data (i.e. temperature gradient andcooling rate) useful for microstructure prediction. In this work, a numerical model was applied to simulate the processingof four single scan tracks of 316L stainless steel processed with different parameters. Temperature and cooling rate aroundthe melt pool were extracted from the numerical model and used to estimate the microstructure cellular arm spacing and themicrohardness. Experimental measurements were then compared with the estimated values revealing good agreement. Thegood agreement between experimental and estimated values shows the advantages of the proposed method for microstructureand microhardness prediction based on numerical modelling as a useful resource for process optimization according to therequired final microstructural features.

1P-511 Molecular dynamics simulations of cation/anion exchange membranes based poly ether ether ketone for fuel cell application

남상용,박치훈,( Elena Tocci ) 한국공업화학회 2017 한국공업화학회 연구논문 초록집 Vol.2017 No.0

Hydrophobic Membrans of Tetrafluoroethylene and 2,2,4, Trifluoro 5 Trifluorometoxy 1,3 Dioxole

Gordano, A.,Clarizia, G.,Tocci, E.,Drioli, E. The Membrane Society of Korea 1999 Korean Membrane Journal Vol.1 No.1

Symmetric asymmetric and composite perfluoropolymer membranes made with HYFLON AD have been prepared and evaluated. Porous and non porous symmetric membranes have been prepared by solvent evaporation with various processing conditions. Non-contact atomic force microscopy (AFM) was used to investigate the membrane morphology in air. Analysis of the images gave quantitative imformation on the surface pore strcture in particular on the pore size distributin. Possible useful uses of porous membranes are envisaged in the field of gas-liquid separations such as membrane contactors (MSc) Molecular Dynamics(MD) simulations structure of HYFLON AD 60X copolymer supporting these results are also reported. Amorphous perfluoropolymer membranes appears to be ideal other than in MCs when separation processes have to be performed in hostile environments i.e. high temperatures and aggressive non-aqueous media such as chemicals and solvents. In these cases HYFLON AD mem-branes can exploit the outstanding resistance of perfluoropolymers.

이미다졸륨을 포함한 다양한 PEEK계 고분자를 이용한 기체분리막의 제조 및 특성평가

손태양,한송이,Elena Tocci,김태현,남상용 한국막학회 2017 한국막학회 총회 및 학술발표회 Vol.2017 No.11

최근 환경 문제를 해결하기 위한 방법으로 분리막을 이용한 많은 연구가 이루어지고 있고, 그중에서도 고분자막을 이용한 기체분리는 빠른 속도로 발전하고 있는 분야로써 시장 규모 및 응용 범위가 확대되고 있다. 본 연구에서는 다 양한 모노머를 사용하여 poly(ether ether ketone)를 합성 후, 이미다졸륨 그룹을 도입한 고분자를 이용하여 분리막을 제조하였다. 제조된 분리막의 특성평가 를 진행하였고, 이어서 타임렉 방법을 이용하여 기체특성평가를 진행하였다. 그 리고 동일고분자를 분자동역학시뮬레이션(Molecular dynamics simulation)의 COMPASS force field로 계산하여 진행하였다. 마지막으로 분자동역학시뮬레이션 계산값과 실험 측정값을 비교 분석하는 연구를 진행하였다.

전기흡착 탈이온 공정을 위한 이온능력을 향상 시킨 양이온 교환막의 분자동역학모사 실험

손태양,김득주,Elena Tocci,박치훈,남상용 한국막학회 2015 한국막학회 총회 및 학술발표회 Vol.2015 No.11

기존의 전기 탈이온 공정(EDI)은 전기투석법과 이온교환수지법을 혼합한 공정으로 알려져있다. 여기서의 모듈은 전기투석을 위한 양이온교환막과 음이온교환막이 있고 이 막 사이에 이온교환수지를 채워 넣는 형태로 제조된다. 이것을 기초로 요즘 전기 흡착 탈이온(EAD) 공정은 바이폴라막과 이온교환수지를 이용해서 모듈을 제조하고 있다. 그래서 모듈에 이용되는 양이온교환막으로 술폰화시킨 SEBS triblock copolymer를 이용했다. 게다가 술폰화시킨 SEBS, 물분자, 히드로늄 이온을 모델링하고 술폰화시킨 SEBS, 히드로늄 이온과 물분자의 의 동역학을 분자동역학시뮬레이션을 이용해서 살펴보았다. 그리고 실제 실험을 통한 비교분석을 진행했다.

A Simulation Study on OH-Containing Polyimide (HPI) and Thermally Rearranged Polybenzoxazoles (TR-PBO): Relationship between Gas Transport Properties and Free Volume Morphology

Park, Chi Hoon,Tocci, Elena,Kim, Seungju,Kumar, Apurva,Lee, Young Moo,Drioli, Enrico American Chemical Society 2014 The Journal of physical chemistry B Vol.118 No.10

<P>Recently, high free volume polymer materials have been regarded as high potential candidates for gas transport/separation membranes, since the amount of free volume in polymeric membrane can improve the diffusivity and solubility of gas molecules. In this study, we focused on how local changes in polymer structure can affect the performance of a membrane at the molecular level. The transport behavior was theoretically analyzed, and then the differences in the amount and morphology of free volume were characterized. Finally, we suggested how the “evolution of microcavities” affects the gas transport properties of hydroxyl-containing polyimide (HPI) and thermally rearranged (TR) polymers. In particular, using image analysis, we intuitively demonstrate the morphological difference between HPI and TR polymers that have been indirectly explained by experimental analyses using a wide-angle X-ray diffractometer (WAXD) and positron annihilation laser spectroscopy (PALS). Solubility results using the grand canonical Monte Carlo (GCMC) method showed marginal improvement in thermally rearranged polybenzoxazoles (TR-PBOs) from its precursor HPI, which is in good agreement with the experimental tendency. Moreover, higher diffusivities but lower selectivities of TR-PBO models compared with those of HPI models were observed, as reported experimentally. The difference in gas transport abilities between HPIs and TR-PBOs originates from the difference in their diffusion behavior, and this is strongly related to the free volume amount and morphology of polymeric materials. In addition to the higher amount of total free volume in TR-PBO, our image analysis revealed that TR-PBO has a higher amount of interconnected “hourglass-shaped free volume elements”, which consist of larger and more elongated cavities with bottlenecks than the HPI model. In particular, the bottleneck diameters in the TR-PBO models are wider than those in the HPI models, enabling the larger gas molecules to diffuse through the cavities faster. However, the narrower and smaller bottleneck diameters in the HPI model can induce better selectivity for large gas molecules.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpcbfk/2014/jpcbfk.2014.118.issue-10/jp411612g/production/images/medium/jp-2013-11612g_0012.gif'></P>