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세미나가 다음주 목요일(3월 10일) 오후 4시 30분에 개최됩니다.많은 참여 부탁드립니다.===============================================================================제 목 : 폴리우레탄용 CO2 유래 폴리올 제조 촉매공정 기술연 사 : 백준현 교수(숙명여자대학교 화공생명공학부)일 시 : 2022년 3월 10일(목) 오후 4시 30분<Webex참여>방번호: 170 974 2739링크: https://skku-ict.webex.com/meet/chem================================================================================ 폴리우레탄용 CO2 유래 폴리올 제조 촉매공정 기술 백준현 숙명여자대학교 화공생명공학부joonhyun@sm.ac.kr 이산화탄소의 화학적 전환(CCU) 기술은 온실가스 저감뿐만 아니라 탄소자원화를 통해 유한한 자원을 대체할 수 있는 기술이며 다양한 화학반응에 의한 이산화탄소의 전환이 상용화되어 있다. CCU 기술중 새롭게 개발되고 있는 분야는 유기카보네이트계 또는 고분자로의 전환이 대량의 이산화탄소를 자원화하기 위한 기술로 인식되고 있는데, 이중 폴리우레탄의 원료인 폴리올 구조내에 이산화탄소를 삽입하는 기술이 물성향상과 제조원가 저감의 장점이 있어 전세계적으로 이에 대한 연구가 활발히 진행되고 있다. 본 연구에서는 폴리올 중합을 위한 이중금속시안염 촉매 개발현황, 폴리올내 이산화탄소 함량에 따른 폴리우레탄 폼의 물성 평가 결과, 100톤/년 규모의 Pilot Plant 운영결과를 발표하고자 한다.
세미나가 이번주 목요일(12월 2일) 오후 4시 30분에 개최됩니다.많은 참여 부탁드립니다.===============================================================================제 목 : Recent Researches in VRFB Technology and Polymer Electrolyte Membrane for its Application연 사 : 정호영 교수(전남대학교)일 시 : 2021년 12월 2일(목) 오후 4시 30분<Webex참여>방번호: 170 974 2739링크: https://skku-ict.webex.com/meet/chem================================================================================ Recent Researches in VRFB Technology and Polymer Electrolyte Membrane for its Application Ho-Young JungChonnam National University(jungho@jnu.ac.kr) The fundamental properties of perfluorosulfonated polymer electrolyte membrane have been reviewed based on recent publication. Since perfluorosulfonated polymer electrolyte membrane has attracted a lot of attention for a proton conducting membrane, many researches have been focused on its critical application for the fuel cell and the redox flow battery. Although more information can be acquired from the papers and patents elsewhere, a deep understanding of this important material was required to summarize. In this study, the critical properties of perfluorosulfonated polymer electrolyte membrane have been investigated based on the chemical and morphological issues. Additionally, we investigated the technical background of VRFB system for the application of large-scale energy storage system.
세미나가 이번주 목요일(11월 25일) 오후 4시 30분에 개최됩니다.많은 참여 부탁드립니다.===============================================================================제 목 : Multiscale-design of membrane-electrode-assembly for fuel cells and water electrolysis연 사 : 김희탁 교수(KAIST)일 시 : 2021년 11월 25일(목) 오후 4시 30분<Webex참여>방번호: 170 974 2739링크: https://skku-ict.webex.com/meet/chem================================================================================ body{font-family :돋움; color : #000000; font-size : 10pt; margin: 7px 7px 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} body{font-family :굴림; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} body{font-family :굴림; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} body{font-family :굴림; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} Multiscale-design of membrane-electrode-assemblyfor fuel cells and water electrolysisHee-Tak Kim,Department of Chemical and Biomolecular Engineering, KAISTAs the demand for renewable energy and zero-emission power source continue to increase, fuel cell and hydrogen technology are deemed to be an appropriate way to meet the demand. In this regard, high performance fuel cell or water electrolysis system based on polymer electrolyte membrane has received great attention. Membrane electrode assembly, which is a unit cell of fuel cell or water electrolysis, determines the performances and durability of the devices. Despite intensive works on materials including catalysts and membranes, the state-of-art membrane electrode assemblies do not fully meet the critical requirements for mass commercialization, which requires novel strategies except material developments. In this seminar, various multi-scale designs of membrane electrode assembly are reported. Special focus will be made on the control of catalyst/electrolyte interface and membrane/catalyst layer interface to improve the performances and durability. These examples highlight the efficacy of combining electrochemical engineering, fabrication technology, and simulation in the development of advanced electrochemical devices.
세미나가 이번주 수요일(11월 24일) 오후 4시 30분에 개최됩니다.많은 참여 부탁드립니다.===============================================================================제 목 : Harnessing reversibility in catalytic carbonylation and halogenation reactions연 사 : 이용호 교수(고려대학교)일 시 : 2021년 11월 24일(수) 오후 4시 30분<Webex참여>방번호: 170 762 9924링크: https://skku-ict.webex.com/meet/chem2================================================================================Harnessing reversibility in catalytic carbonylation and halogenation reactionsYong Ho LeeDepartment of Chemistry, Korea University, Seoul, South KoreaEmail: yholee@korea.ac.krThe ability of chemists to harness and control reversible reactions provides a powerful tool in synthesis, as illustrated by the impact of the transfer of molecular hydrogen and alkene metathesis. However, the extension of this strategy to other types of molecules or chemical bonds remains elusive, despite its significant potential to streamline synthesis and chemical processes. Recently, transition-metal catalyzed isofunctional reactions, such as functional group transfer by shuttle catalysis and metathesis, are reinvigorating this approach as a tool for providing flexible and safer target-oriented synthesis.1 This presentation will describe the development of a functional group metathesis process, enabling two distinct transformations, a chlorocarbonylation, and a decarbonylative iodination, by functional group interconversion of two essential classes of electrophiles, aryl iodide and aryl acid chloride.2 Taking advantage of the reversible formation of C(sp2)–I and C(sp2)–COCl bonds and given the synthetic importance of creating new C–C bonds to rapidly increase molecular complexity, this talk will also present the development of several unique carbofunctionalization reactions of unsaturated hydrocarbons, highlighted by versatile and modular CO-free carbonylations3,4 and atom economic halogenations.5external_imageReferences[1] Bhawal, B. N.; Morandi, B. Angew. Chem. Int. Ed.2019, 58, 10074.[2] Lee, Y. H.; Morandi, B. Nat. Chem.2018, 10, 1016.[3] Lee, Y. H.; Denton, E. H.; Morandi, B. Nat. Chem.2021, 13, 123.[4] Lee, Y. H.; Denton, E. H.; Morandi, B. J. Am. Chem. Soc.2020, 142, 20948.[5] Lee, Y. H.; Morandi, B. Angew. Chem. Int. Ed.2019, 58, 6444.
세미나가 이번주 목요일(11월 18일) 오후 4시 30분에 개최됩니다.많은 참여 부탁드립니다.===============================================================================제 목 : Metal acid balance adjustment on M/Zeolite catalysts and the synergistic catalytic performance in benzene hydroalkylation연 사 : Prof.Zhikun Peng(Zhengzhou University) 일 시 : 2021년 11월 18일(목) 오후 4시 30분<Webex참여>방번호: 170 974 2739링크: https://skku-ict.webex.com/meet/chem================================================================================Metal acid balance adjustment on M/Zeolite catalysts and the synergistic catalytic performance in benzene hydroalkylationZhikun Peng*Henan Institutes of Advanced Technology, Zhengzhou University, Zhengzhou 450003, P.R. ChinaE-mail: zhikunpeng@163.com The synergistic coupling of benzene hydrogenation and alkylation on bifunctional catalysts is an ideal way to synthesize cyclohexylbenzene (CHB). Compared with the alkylation of benzene with cyclohexene and biphenyl hydrogenation, the hydroalkylation of benzene shows larger application prospects in technology, environmental friendliness, and efficiency. Until now, the structure of catalysts and the synergistic mechanism of bifunctional sites for benzene hydroalkylation have not been systematically studied, which limits the rational design and industrial application of the catalysts. Here, a series of supported M/Zeolite catalysts were designed and synthesized for benzene hydroalkylation, to identify the metal/acid balance and further understand the coupling reaction mechanism. This work investigates the intrinsic correlation between the metal acidic balance and the selectivity as well as yield of CHB with chemisorption and in situ spectroscopy technology. With the power of DFT calculation, the study can also reveal the synergistic reaction mechanism in different functional regions, clarify the structure-activity relationship, and precisely control the formation of the two active sites and their synergy effects.
세미나가 다음주 목요일(11월 4일) 오후 4시 30분에 개최됩니다.많은 참여 부탁드립니다. ===============================================================================제 목 : Excited state molecular dynamics simulations with pyUNIxMD연 사 : 민승규 교수(UNIST)일 시 : 2021년 11월 4일(목) 오후 4시 30분<Webex참여>방번호: 170 974 2739링크: https://skku-ict.webex.com/meet/chem================================================================================Excited state molecular dynamics simulations with pyUNIxMD Seung Kyu MinDepartment of Chemistry, Ulsan National Institute of Science and Technology (UNIST), S. Koreaskmin@unist.ac.kr The excited state molecular dynamics simulation is a theoretical tool to understand light-matter interactions in nature. The most exact way to describe excited state phenomena is to handle the entire system quantum mechanically, i.e. quantum dynamics. Even though there are several algorithms to perform quantum dynamics with realistic molecules such as multi-configurational time-dependent Hartree (MCTDH) and full multiple spawning (FMS) simulations, one of the most promising ways for excited state molecular dynamics simulations is the mixed quantum-classical (MQC) dynamics which perform quantum mechanical simulations for electrons coupled to classical nuclear dynamics approximately. Within the MQC dynamics, the quality of approximations for the electron-nuclear correlation becomes crucial to handle quantum phenomena such as nuclear wave packet branchings and quantum coherences.Our group has recently developed the python-based program package, namely pyUNIxMD[1], which provides various MQC algorithms to perform excited state molecular dynamics simulations coupled to various quantum chemistry program packages. The pyUNIxMD provides decoherence corrected surface hopping dynamics based on the exact factorization (DISH-XF) which can treat the proper electron-nuclear correlation. [2] In addition, we compared various decoherence corrections with independent-trajectory approaches. [3] Furthermore, both coupled-trajectory and independent-trajectory approaches are possible with the pyUNIxMD program with potential energy surfaces constructed from machine-learning. [4] In this presentation, I will present a brief introduction of the pyUNIxMD program, the development of additional algorithms implemented in the pyUNIxMD, and the recent numerical applications with the pyUNIxMD. [1] I.S. Lee, J.-K. Ha, D. Han, T.I. Kim, S.W. Moon, S.K. Min, J. Comp. Chem., 2021, 42, 1755.[2] J.-K. Ha, I.S. Lee, S.K. Min, J. Phys. Chem. Lett., 2018, 9, 1097.[3] P. Vindel-Zandbergen, L.M. Ibele, J.-K. Ha, S.K Min, B.F.E. Curchod, N.T. Maitra, J. Chem. Theory Comput., 2021, 17, 3852.[4] J.-K. Ha, K. Kim, S.K. Min, J. Chem. Theory Comput., 2021, 17, 694.
세미나가 이번주 목요일(10월 14일) 오후 4시 30분에 개최됩니다.많은 참여 부탁드립니다.===============================================================================제 목 : Energy Storage in Chemical Bonds for Realizing Carbon Neutrality연 사 : 윤창원 교수(POSTECH)일 시 : 2021년 10월 14일(목) 오후 4시 30분<Webex참여>방번호: 170 974 2739링크: https://skku-ict.webex.com/meet/chem================================================================================Energy Storage in Chemical Bonds for Realizing Carbon NeutralityChang Won YoonDepartment of Chemical Engineering, POSTECHHydrogen Research Center, Research Institute of Industrial Science & Technology (RIST)To address the increasing energy and environmental issues, it is necessary to increase renewableenergy production and utilization. Due to the intermittent and unpredictable nature of renewableenergy production, however, the energy produced must be stored and available again when needed.Hydrogen is recognized as a clean renewable energy carrier because of its high gravimetric energystorage density of ca. 33.3 kWh·kg-1. But, the low volumetric energy density of gaseous hydrogen (2.97Wh·L-1@273 K & 1 atm) limited its use for numerous energy applications particularly associated withhigh capacity and long distance hydrogen transportation. In the regard, a safe and economically viablehydrogen storage system that enables to transport mass quantities of hydrogen in a chemical form hasattracted significant attention. Promising candidate materials for this purpose include liquid organichydrogen carriers (LOHCs) and ammonia (NH3) which allow hydrogen to be stored and releasedreversibly through chemical reactions. In the presentation, recent trends for chemical hydrogenstorage technology utilizing LOHC and NH3 will be introduced.
세미나가 이번주 목요일(10월 7일) 오후 4시 30분에 개최됩니다.많은 참여 부탁드립니다.===============================================================================제 목 : Machine-guided optimization to apply artificial intelligence to chemistry연 사 : 김현우 박사(KRICT)일 시 : 2021년 10월 7일(목) 오후 4시 30분<Webex참여>방번호: 170 974 2739링크: https://skku-ict.webex.com/meet/chem================================================================================Machine-guided optimization to apply artificial intelligence to chemistryHyun Woo KimChemical Data-Driven Research Center, Korea Research Institute of Chemical Technology (KRICT), Daejeon34114, KoreaArtificial intelligence (AI), including machine learning (ML), is gaining a lot of attention in recent years asmore and more data become available in chemistry-related fields. Moreover, it demonstrates its ability to findhidden relationships in the data. For example, physical properties of molecules are reasonably predicted withseveral ML techniques, and well-established prediction models can be used to suggest promising candidates fornew molecules and materials. Here, I will present our recent work to optimize molecular representations andreaction conditions in a data-driven way. My talk will be started by introducing the basics of data-drivenoptimization. We will then see how to process the data, along with some description of the ML code. By doingso, we will understand the need for machine-guided representations to improve the performance of ML inpredicting molecular properties. After that, I will show an application of AI to suggest better reaction conditionsof a methane conversion reaction. Finally, I will briefly mention a brand new platform for using ML built byour institute.
세미나가 이번주 목요일(9월 30일) 오후 4시 30분에 개최됩니다.많은 참여 부탁드립니다.감사합니다.===============================================================================제 목 : Chiral Phosphoric Acid-Catalyzed Asymmetric Control of P(III)-Stereogenic Center연 사 : 권용석 교수(성균관대학교 약학과)일 시 : 2021년 9월 30일(목) 오후 4시 30분<Webex참여>방번호: 170 974 2739링크: https://skku-ict.webex.com/meet/chem================================================================================ body{font-family :돋움; color : #000000; font-size : 10pt; margin: 7px 7px 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} body{font-family :굴림; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} body{font-family :굴림; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} body{font-family :굴림; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} Chiral Phosphoric Acid-Catalyzed Asymmetric Control of P(III)-Stereogenic Center Yongseok Kwon School of Pharmacy, Sungkyunkwan University, Suwon 16419, Republic of Korea E-mail: y.kwon@skku.edu Synthetically modified oligonucleotides are of interest due to their various biological activities. Even though chemical modification of phosphodiester linkages often leads to increased metabolic stability and therapeutic potential, nucleotide synthesis in the stereocontrolled manner at the possible stereogenic phosphorus atom is still challenging. Since the Wada’s pioneering work, chiral auxiliaries have been widely used to control the P(III) stereogenic center which is sequentially oxidized with appropriate oxidizing agent. More recently, Baran has developed P(V)-based chiral phosphorothiolate, which also requires stoichiometric amount of chiral auxiliary. Herein, I would like to present catalytic and stereodivergent synthesis of dinucleotide by control of P(III) stereogenic center. Chiral phosphoric acid catalysts allow stereoselective and catalytic transfer of phosphoramidite through unprecedented mixed-valence P(III)-P(V) intermediates. We have observed that two disparate scaffolds of chiral phosphoric acid catalysts are required to achieve stereodivergence. That is, C2-symmetric class of chiral phosphoric acid is essential to produce one diastereomeric outcome. A complementary, and biologically inspired phosphothreonine-derived chiral phosphoric acid proves essential to achieve the opposite diastereomer. The application of our approach is demonstrated by the synthesis of a broad set of stereodefined dinucleotide product including venerable modulators of the STING pathway. References 1. Featherston, A. L.†; Kwon, Y.†; Pompeo, M. M.†; Engl, O. D.; Leahy, D. K.*; Miller, S. J.* “Catalytic Asymmetric and Stereodivergent Oligonucleotide Synthesis” Science, 2021, 371, 702‒707. 2. Knouse, K. W.; deGruyter, J. N.; Schmidt, M. A.; Zheng, B.; Vantourout, J. C.; Kingston, C.; Mercer, S. E.; Mcdonald, I. M.; Olson, R. E.; Zhu, Y.; Hang, C.; Zhu, J.; Yuan, C.; Wang, Q.; Park, P.; Eastgate, M. D.*; Baran, P. S.* “Unlocking P(V): Reagents for chiral phosphorothioate synthesis” Science 2018, 361, 1234–1238. 3. Oka, N.; Wada, T.*; Saigo, K.* “Diastereocontrolled Synthesis of Dinucleoside Phosphorothioates Using a Novel Class of Activators, Dialkyl(cyanomethyl)ammonium Tetrafluoroborates” J. Am. Chem. Soc. 2002, 124, 4962–4963.
세미나가 이번주 목요일(9월 16일) 오후 4시 30분에 개최됩니다.많은 참여 부탁드립니다.감사합니다.===============================================================================제 목 : Research on theragnostic biomaterials for severe COVID-19연 사 : 이원화 교수(성균관대학교 화학과)일 시 : 2021년 9월 16일(목) 오후 4시 30분<Webex참여>방번호: 170 974 2739링크: https://skku-ict.webex.com/meet/chem================================================================================ body{font-family :돋움; color : #000000; font-size : 10pt; margin: 7px 7px 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} body{font-family :굴림; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} body{font-family :굴림; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} body{font-family :굴림; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;} Research on theragnostic biomaterials for severe COVID-19 Wonhwa Lee Department of Chemistry, Sungkyunkwan University, Suwon 16419, KoreaEmail: wonhwalee@skku.edu The outbreak of highly contagious and deadly SARS-CoV-2, also known as Coronavirus Disease 2019 (COVID-19) has posed a serious threat to public health across the globe, calling for the development of effective diagnostic markers and therapeutics. Here, we report a highly reliable theragnostic biomarker, acetylated 676th lysine transforming growth factor beta-induced protein (TGFBIp K676Ac). The TGFBIp K676Ac was consistently elevated in the blood of SARS-CoV-2 pneumonia patients (n=113); especially in patients of intensive care unit (ICU) than non-ICU. Patients’ blood samples showed increased cytokines and lymphopenia, which are exemplary evidence of SARS-CoV-2 pneumonia. Treatment of TGFBIp neutralizing antibodies suppressed the cytokine storm. The increased level of TGFBIp K676 Ac in ICU patients implies that it can be used as a reliable theragnostic biomarker for SARS-CoV-2. References 1. Jong-Sup Bae, Wonhwa Lee, Ju-Ock Nam, Jung-Eun Kim, Shin-Woo Kim, In-San Kim. Transforming Growth Factor β-induced Protein Promotes Severe Vascular Inflammatory Responses. (2014), American Journal of Respiratory and Critical Care Medicine, 189(7), 779-786.2. Jong-Sup Bae, Wonhwa Lee, Hye-Nam Son, You-Mie Lee, In-San Kim Anti-TGFBIp antibody ameliorates vascular barrier dysfunction and improves survival in sepsis (2014), Acta Physiologica, 212 (4), 306-315.3. Wonhwa Lee, Eun Ji Park, Oh Kwang Kwon, Hyelim Kim, Youngbum Yoo, Shin-Woo Kim, Young-Kyo Seo, In-San Kim, Dong Hee Na, Jong-Sup Bae. Dual peptide-dendrimer conjugate inhibits acetylation of transforming growth factor β-induced protein and improves survival in sepsis (2020), Biomaterials, 246, 120000.4. Hee Ho Park, Hong Nam Kim, Hyelim Kim, Youngbum Yoo, Hyosoo Shin, Eun Young Choi, Jong-Sup Bae, Wonhwa Lee. Acetylated K676 TGFBIp as a severity diagnostic blood biomarker for SARS-CoV-2 pneumonia (2020) Science Advances, 6(31), eabc1564. KeywordsSevere COVID-19, Theragnostics, TGFBIp, Cytokine storm
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