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Kwak, Sang Kyu (곽상규)

Department
School of Energy and Chemical Engineering(에너지및화학공학부)
Website
http://home.unist.ac.kr/professor/skkwak/
Lab
Kyu’s MolSim Lab @ UNIST (분자 모델링 및 전산모사 연구실)
Research Keywords
다차원 분자모델링 및 전산모사, 밀도범함수이론, 분자동역학, 몬테카를로 전산모사, 조립질 전산모사, 연속제 전산모사, 열역학, 통계역학, 분자물리, 다차원분자모델링, Multiscale Molecular Modeling and Simulation, Density Functional Theory, Molecular Dynamics, Monte Carlo Simulation, Coarse-grained Simulation, Continuum Simulation, Thermodynamics, Statistical Mechanics, Molecular Physics
Research Interests
Multiscale molecular modeling and simulation is being used in a variety of research fields, owing to the advantage of being able to describe macroscopic phenomena through investigating molecular behavior at the atomic level. In conjunction with the development of computation technology and computer performance, the development of computer simulation research methodology is accelerating, and is particularly actively used in research fields related to nano and biomaterials. Through computer simulation theories and techniques that have been developed over the past decades, precise observations of phenomena occurring at the atomic scale can be gradually expanded to the level of experimental special and temporal scale. Thus, the current research trend is changing from experiment-oriented research to collaboration with computational research or even leading research prior to experiment. In line with these research trends, our lab conducts various theoretical researches in multidimensional levels on a wide range of topics such as energy and materials.
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Issue DateTitleAuthor(s)TypeViewAltmetrics
2020-06Mechanism of thermal decomposition of HFO-1234ze(E) under supercritical fluid conditionsGunawan, Ricky; Irriyanto, Miqdar Zulfikar; Cahyadi, Handi Setiadi, et alARTICLE31 Mechanism of thermal decomposition of HFO-1234ze(E) under supercritical fluid conditions
2020-06In Situ Interfacial Tuning to Obtain High-Performance Nickel-Rich Cathodes in Lithium Metal BatteriesMa, Hyunsoo; Hwang, Dae Yeon; Ahn , Young Jun, et alARTICLE19 In Situ Interfacial Tuning to Obtain High-Performance Nickel-Rich Cathodes in Lithium Metal Batteries
2020-06Antiphase Boundaries as Faceted Metallic Wires in 2D Transition Metal DichalcogenidesKim, Jung Hwa; Kim, Se-Yang; Park, Sung O., et alARTICLE9 Antiphase Boundaries as Faceted Metallic Wires in 2D Transition Metal Dichalcogenides
2020-05An Antiaging Electrolyte Additive for High‐Energy‐Density Lithium‐Ion BatteriesHan, Jung-Gu; Hwang, Chihyun; Kim, Su Hwan, et alARTICLE66 An Antiaging Electrolyte Additive for High‐Energy‐Density Lithium‐Ion Batteries
2020-05Separation principle of xylene isomers and ethylbenzene with hydrogen-bonded host frameworks via first-principles calculationKim, Su Hwan; Park, Ju Hyun; Go, Eun Min, et alARTICLE47 Separation principle of xylene isomers and ethylbenzene with hydrogen-bonded host frameworks via first-principles calculation
2020-05Revealing the Intercalation Mechanisms of Lithium, Sodium, and Potassium in Hard CarbonAlvin, Stevanus; Cahyadi, Handi Setiadi; Hwang, Jieun, et alARTICLE5 Revealing the Intercalation Mechanisms of Lithium, Sodium, and Potassium in Hard Carbon
2020-04Multi-Color Luminescence Transition of Upconversion Nanocrystals via Crystal Phase Control with SiO2 for High Temperature Thermal LabelsBaek, Dahye; Lee, Tae Kyung; Jeon, Inkyu, et alARTICLE50 Multi-Color Luminescence Transition of Upconversion Nanocrystals via Crystal Phase Control with SiO2 for High Temperature Thermal Labels
2020-04The Electromagnetic Absorption of a Na-Ethylenediamine Graphite Intercalation CompoundQuan, Le; Zhang, Hanyang; Wei, Huijie, et alARTICLE30 The Electromagnetic Absorption of a Na-Ethylenediamine Graphite Intercalation Compound
2020-03A study on hydrogen uptake and release of a eutectic mixture of biphenyl and diphenyl etherJang, Munjeong; Shin, Byeong Soo; Jo, Young Suk, et alARTICLE326 A study on hydrogen uptake and release of a eutectic mixture of biphenyl and diphenyl ether
2020-03Cyclic Aminosilane‐Based Additive Ensuring Stable Electrode–Electrolyte Interfaces in Li‐Ion BatteriesKim, Koeun; Hwang, Daeyeon; Kim, Saehun, et alARTICLE44 Cyclic Aminosilane‐Based Additive Ensuring Stable Electrode–Electrolyte Interfaces in Li‐Ion Batteries
2020-02Pyridinic-Nitrogen-Containing Carbon Cathode: Efficient Electrocatalyst for Seawater BatteriesNguyen Dien Kha Tu; Park, Sung O; Park, Jaehyun, et alARTICLE114 Pyridinic-Nitrogen-Containing Carbon Cathode: Efficient Electrocatalyst for Seawater Batteries
2020-02Hydrogen‐Bond Free Energy of Local Biological WaterPark, Won-Woo; Lee, Kyung Min; Lee, Byeong Sung, et alARTICLE87 Hydrogen‐Bond Free Energy of Local Biological Water
2020-02Controllable Explosion of Nanobomb by Modifying Nanocontainer and External ShocksJeon, Woo Cheol; Lee, Jeong Hyeon; Kim, Jin Chul, et alARTICLE62 Controllable Explosion of Nanobomb by Modifying Nanocontainer and External Shocks
2020-01Fluorine-incorporated interface enhances cycling stability of lithium metal batteries with Ni-rich NCM cathodesLee, Yongwon; Lee, Tae Kyung; Kim, Saehun, et alARTICLE180 Fluorine-incorporated interface enhances cycling stability of lithium metal batteries with Ni-rich NCM cathodes
2020-01Chemically induced transformation of chemical vapour deposition grown bilayer graphene into fluorinated single-layer diamondBakharev, Pavel V.; Huang, Ming; Saxena, Manav, et alARTICLE181 Chemically induced transformation of chemical vapour deposition grown bilayer graphene into fluorinated single-layer diamond
2020-01Synergistic effect of quinary molten salts and Ruthenium catalyst for high-power-density Lithium-carbon dioxide cellBaek, Kyungeun; Jeon, Woo Cheol; Woo, Seongho, et alARTICLE175 Synergistic effect of quinary molten salts and Ruthenium catalyst for high-power-density Lithium-carbon dioxide cell
2020-01A highly efficient hydrotalcite/1-butanol catalytic system for production of the high-yield fructose crystal from glucoseUpare, Pravin P; Chamas, Ali; Lee, Jeong Hyeon, et alARTICLE161 A highly efficient hydrotalcite/1-butanol catalytic system for production of the high-yield fructose crystal from glucose
2020-01Monomeric MoS4 2--Derived Polymeric Chains with Active Molecular Units for Efficient Hydrogen Evolution ReactionSeo, Bora; Jung, Gwan Yeong; Lee, Se Jeong, et alARTICLE61 Monomeric MoS4 2--Derived Polymeric Chains with Active Molecular Units for Efficient Hydrogen Evolution Reaction
2020-01Revealing the Sodium Storage Mechanism in Higherature-Synthesized Silicon OxycarbidesChandra, Christian; Cahyadi, Handi Setiadi; Alvin, Stevanus, et alARTICLE53 Revealing the Sodium Storage Mechanism in Higherature-Synthesized Silicon Oxycarbides
2020-01Atomically dispersed Pt-N-4 sites as efficient and selective electrocatalysts for the chlorine evolution reactionLim, Taejung; Jung, Gwan Yeong; Kim, Jae Hyung, et alARTICLE117 Atomically dispersed Pt-N-4 sites as efficient and selective electrocatalysts for the chlorine evolution reaction

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