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Non-Adiabatic Reaction Mechanism Identified at Conical Intersection
(Professor Kim(center) and Ph.D. candidates Kyung Chul Woo (left) and Kang Do Hyung)
Research team led by Professor Sang Kyu Kim at KAIST Department of Chemistry observed two distinct reaction pathways that occur at conical intersection where two different adiabatic potential energy surfaces cross at the same nuclear configuration.
Professor Kim previously identified the existence and molecular structure of conical intersection in 2010. In this following study, the team accurately measured reaction rates of two totally different reaction pathways activated only at conical intersection where the seminal Born-Oppenheimer approximation breaks down.
This study led by Kyung Chul Woo (1st author) and Do Hyung Kang, both Ph.D. candidates at KAIST, was published in Journal of the American Chemical Society in November 7th, 2017.
Chemical reaction induced by light occurs in excited electronic states where the reaction outcome is often destined by coupling among different electronic states mediated by nuclear motions during chemical reaction. Such a coupling is most critical and important at the conical intersection as nonadiabtic surface-hopping is most probable at situation where the Born-Oppenheimer approximation fails.
Professor Kim used spectroscopic methods in 2010 to experimentally observe conical intersection of polyatomic molecule. And yet, it was not possible to disentangle complex dynamic processes with frequency-domain study only.
The research team used pico-second time-resolution kinetic energy resolved mass spectrometry to identify two possible distinct reaction pathways in both energy and time domains.,.
The research team demonstrated that the reactive flux prepared at the conical intersection is bifurcated into adiabatic or non-adiabatic reaction pathways. These two pathways are quite distinct in terms of reaction rates, energy releases, and product branching ratios.
This is the first study to capture the moment of bifurcation dynamics at the conical intersection for complex polyatomic molecular system. The study could contribute to conceptual improvement in understanding complicated nonadiabatic dynamics in general.
Professor Kim said, “Basic science research is essential in understanding and wisely using the nature. New technological advances cannot be made without the advancement in basic science.” He continued, “I hope this study could lead to growth in many young academic talents in basic sciences.”
(Figure 1. Reaction graph starting from reaction intersection that divides into adiabatic reaction pathway (red) and non-adiabatic pathway (blue))
2017.12.19 View 5688 -
Technology to Find Optimum Drug Target for Cancer Developed
(Professor Kwang-Hyun Cho (right) and lead author Dr. Minsoo Choi)
A KAIST research team led by Professor Kwang-Hyun Cho of the Department of Bio and Brain Engineering developed technology to find the optimum drug target according to the type of cancer cell. The team used systems biology to analyze molecular network dynamics that reflect genetic mutations in cancer cells and to predict drug response. The technology could contribute greatly to future anti-cancer drug development.
There are many types of genetic variations found in cancer cells, including gene mutations and copy number variations. These variations differ in cancer cells even within the same type of cancer, and thus the drug response varies cell by cell. Cancer researchers worked towards identifying frequently occurring genetic variations in cancer patients and, in particular, the mutations that can be used as an index for specific drugs. Previous studies focused on identifying a single genetic mutation or creating an analysis of the structural characteristics of a gene network. However, this approach was limited in its inability to explain the biological properties of cancer which are induced by various gene and protein interactions in cancer cells, which result in differences in drug response.
Gene mutations in cancer cells not only affect the function of the affected gene, but also other genes that interact with the mutated gene and proteins. As a consequence, one mutation could lead to changes in the dynamical properties of the molecular network. Therefore, the responses to anti-cancer drugs by cancer cells differ. The current treatment approach that ignores molecular network dynamics and targets a few cancer-related genes is only effective on a fraction of patients, while many other patients exhibit resistance to the drug.
Professor Cho’s team integrated a large-scale computer simulation using super-computing and cellular experiments to analyze changes in molecular network dynamics in cancer cells.
This led to development of technology to find the optimum drug target according to the type of cancer cells by predicting drug response. This technology was applied to the molecular network of known tumor suppressor p53. The team used large-scale cancer cell genomic data available from The Cancer Cell Line Encyclopedia (CCLE) to construct different molecular networks specific to the characteristics of genetic variations.
Perturbation analysis on drug response in each molecular network was used to quantify changes in cancer cells from drug response and similar networks were clustered. Then, computer simulations were used to analyze the synergetic effects in terms of efficacy and combination to predict the level of drug response. Based on the simulation results from various cancer cell lines including lung, breast, bone, skin, kidney, and ovary cancers were used in drug response experiments for compare analysis.
This technique can be applied in any molecular network to identify the optimum drug target for personalized medicine.
The research team suggests that the technology can analyze varying drug response due to the heterogeneity of cancer cells by considering the overall modulatory interactions rather than focusing only on a specific gene or protein. Further, the technology aids the prediction of causes of drug resistance and thus the identification of the optimum drug target to inhibit the resistance. This could be core source technology that can be used in drug repositioning, a process of applying existing drugs to new disease targets.
Professor Cho said, “Genetic variations in cancer cells are the cause of diverse drug response, but a complete analysis had not yet been made.” He continued, “Systems biology allowed the simulation of drug responses by cancer cell molecular networks to identify fundamental principles of drug response and optimum drug targets using a new conceptual approach.”
This research was published in Nature Communications on December 5 and was funded by Ministry of Science and ICT and National Research Foundation of Korea.
(Figure 1. Drug response prediction for each cancer cell type from computer simulation and cellular experiment verification for comparison)
(Figure 2. Drug response prediction based on cancer cell molecular network dynamics and clustering of cancer cells by their molecular networks)
(Figure 3. Identification of drug target for each cancer cell type by cellular molecular network analysis and establishment for personalized medicine strategy for each cancer patient)
2017.12.15 View 6418 -
A Glance at the 2017 KAIST Literary Awards Ceremony
Since KAIST is a university specializing in science and engineering, people may think that the students rarely engage in literary activities. But KAIST students also excel in writing literature.
The 23rd KAIST Literary Award Ceremony was held on December 14 on the KAIST main campus. The award was established in 1995 to encourage students’ creative activities and to promote literary attainment. It is open to all KAIST students from undergraduate to masters and PhD students. This year, 43 students submitted a total of 68 literary works in the genres of poetry, novel, critique, and scenario.
KAIST professors Dong Ju Kim, Bong Gwan Jun, and Yunjeong Jo from the School of Humanities & Social Sciences participated as judges for the awards and they were joined by writers from the 8th Endless Road Program who served as invited judges for the novels and scenarios.
The Endless Road Program is a KAIST project for supporting artists who are engaged in literary works including scenarios, novels, webtoons, and movies by providing residences and funds. Novelists Jin Young Choi and Hak Chan Kim participated as judges for the novels and a drama scriptwriter, Joo Kim, as a judge of the scenarios.
After thorough evaluation, four submissions were chosen as awardees.
Section
Award
Name
Poetry
Winner
Sung Gil Moon (PhD candidate from the College of Business)
Runner-up
Jong Ik Jeon (Undergraduate student)
Novel
Winner
Joo Hwan Kim
(Undergraduate from the Dept. of Chemical and Biomolecular Engineering)
Runner-up
-
Essay & Critique
Winner
-
Runner-up
Jung Joon Park
(PhD candidate from the Dept. of Bio and Brain Engineering)
Scenario
Winner
-
Runner-up
-
The literary works as well as a review of the awards will be published in the KAIST Times in 2018.
2017.12.15 View 6795 -
New Quantum Mechanical States Observed
(Professor Han (far right) and his research team)
A KAIST research team observed a new quantum mechanical magnetic state ‘Jeff = 3/2.’ This first observation of ‘Jeff=3/2’ could be the foundation for future research on superconductivity and quantum magnetism.
In quantum mechanics, total angular momentum is defined as the sum of spin and orbital angular momenta and is denoted with the ‘J.’ The newly identified magnetic moment can be described as a kind of angular momentum that occurs when specific conditions are met and has been denoted ‘Jeff’ with the meaning ‘effective angular momentum’ in the field. Jeff=3/2 has been a topic of discussion but was yet to be observed.
The research was co-led by Professor Myung Joon Han of the Department of Physics at Chung-Ang University in Korea, RIKEN in Japan, and the Argonne National Laboratory in the US. This research was published in Nature Communications on October 14, 2017.
In academia, spin-orbital coupling was known to lead to a unique quantum state and has been an active area of recent research. In contrast to magnetic moment by electron spin and orbital, the effective magnetic moment Jeff, formed from the coupling of the two, shows a unique ground state and interaction patterns, which could lead to new phenomena and properties.
Most studies in the last decade focused on ‘Jeff=1/2’, but there has not been any observation of ‘Jeff=3/2’, which led to slow progress. In 2014, the research team led by Prof. Han theoretically predicted the possibility of the ‘Jeff=3/2’ state in a certain type of materials based on molecular orbital, instead of atomic orbital. In the current study, the team applied the Selection Rule of quantum mechanics for the ‘Jeff=3/2’ state, which differs to the general spin moment, in order to experimentally detect this moment.
When electrons near the atomic nucleus are excited by X-rays, the excited electrons can be absorbed or re-emitted through interactions with other electrons. Here, the Selection Rule is applied to electrons. According to quantum mechanics, this rule is very unique in the ‘Jeff=3/2’ state and ‘Jeff=3/2’ is predicted to be distinguishable from general spin states. The prediction that was made using this idea was verified through the experiment using electrons extracted from tantalum at two different energy levels. In this material, the unique quantum mechanical interference by the ‘Jeff=3/2’ moment can be taken as direct evidence for its existence.
The new quantum state is very unique from any of the previously known magnetic states and this study could be the starting point for future research on the ‘Jeff=3/2’ moment. Further, this finding could contribute to future research on various properties of the magnetic states and its interactions.
(Figure 1: Crystal structure, MO levels, and RIXS process in GaTa4Se8.)
(Figure 2: Cluster model calculations of the L3 and L2 RIXS spectra)
2017.12.14 View 5376 -
Distinguished Professor Sang Yup Lee Named NAI Fellow
(Distinguished Professor Sang Yup Lee)
Distinguished Professor Sang Yup Lee of the Department of Chemical and Biomolecular Engineering was named to the National Academy of Inventors in the US. He is the first Korean scholar ever elected as a NAI fellow.
The NAI is a non-profit member organization with over 4,000 individual inventors and fellows spanning more than 250 institutions worldwide. It is comprised of universities as well as governmental and non-profit research institutes. The academy was founded in 2010 to recognize and encourage inventors with patents from the US Patent and Trademark Office. So far, 575 fellows from 229 institutions have been elected.
The academy said Professor Lee has been recognized for fellowship induction as he has demonstrated a highly prolific spirit of innovation in creating or facilitating outstanding inventions that have made a tangible impact on quality of life, economic development, and the welfare of society.
Distinguished Professor Lee, a pioneering researcher and scholar in the field of systems metabolic engineering, was ranked in the top 1% of highly cited researchers (HCR) this year. Over the past 11 years, he published more than 130,000 articles in prestigious journals around the world. He has been cited more than 34,000 times since he started working at KAIST in 1994.
He is also the first Korean ever elected to both the National Academy of Sciences (NAS) and the National Academy of Engineering (NAE) in the US, becoming the one of 13 foreign scholars in the world holding two prestigious institutions’ fellowships.
Dr. Lee is currently the dean of KAIST Institutes, the world-leading institute for multi and interdisciplinary research. He is also serving as co-chair of the Global Council on Biotechnology and is a member of the Global Future Council on the Fourth Industrial Revolution at the World Economic Forum.
2017.12.13 View 7230 -
CLKIP Bearing Fruit in China
The Chongqing Liangjiang KAIST International Program (CLKIP) is rapidly gaining steam in China. CLKIP, an educational program operated in Chongqing internationally by KAIST since 2015, offers two majors, Electronic Information Engineering and Computer Science and Technology, applying the same curriculum as at KAIST.
To operate the program, KAIST assigns professors from the School of Electrical Engineering and the School of Computing to the program every year. They are in charge of one-third of the major courses, and transfer KAIST’s educational curriculum and know-how.
A total of 13 professors from Chongqing University of Technology (CQUT) have received or are receiving training on advanced education methodologies and technical know-how, including an on and offline integrated learning program, called Education 4.0 and large-scale internet open learning.As CLKIP is gaining in popularity, the number of students for its undergraduate courses keeps increasing, from 66 in 2015 to 172 in 2016 and 200 students in 2017, achieving the student volume for enrollment annually.
CLKIP selected seven exchange undergraduate students and five dual-degree students this fall, and they are currently studying in KAIST for either one semester or one full year.
CLKIP is located in Chongqing, one of the major direct-controlled municipalities and a focal point for notable government projects. The Korea-China industrial zone is also located in this area.
Considering its location, CLKIP is more than just an international programs for educational cooperation. The program will provide opportunities to cooperate with Korean enterprises including Hyundai, SK Hynix, LG Chem and Hankook Tire. While cooperating in research and development as well as technical assistance, KAIST hopes that these enterprises will play a bridging role for KAIST alumni entering the Chinese market.
President Sung-Chul Shin said, “The success of CLKIP shows that KAIST programs for fostering future manpower and developing cutting-edge technologies do work in other countries. Based on this case, KAST will put more effort into transferring our innovative education systems abroad. We are also pushing ahead to establish a joint institute between KAIST and CQUT by 2018, which will become a foundation for facilitating the entry of KAIST’s cutting-edge technologies into the Chinese market.”
“KAIST aims to become an entrepreneurial university that creates value through technology commercialization. In this sense, KAIST plans to transfer advanced technologies to domestic and international companies located in the Liangjiang district,” he added.
2017.12.12 View 9364 -
Hubo Completes New Mission at the Winter Olympic Torch Relay
KAIST-born humanoid robot, Hubo, completed its special new mission: carrying the Olympic torch. The Winter Olympics will be held in PyeongChang for two weeks beginning February 9.
On December 11, the final leg of the torch relay in Daejeon for the PyeongChang Olympics 2018 took place inside KAIST. A city known for science and technology hosted special torch relay runners over three days.
Hubo arrived at the campus with Dr. Dennis Hong, a professor from the University of California at Los Angeles, in an autonomous vehicle. Then, Hubo received the flame from Professor Hong. Hubo, a robot developed by Professor Jun Ho Oh from the Department of Mechanical Engineering at KAIST, is best known for being the winner of the DARPA Robotics Challenge in 2015.
Hubo successfully completed its Olympic mission. That is, it had to drill through a wall to deliver the torch to the next runner. After completing the mission successfully, the torch was passed to Professor Oh. He ran a few steps and handed it over to the last runner of the Daejeon leg.
The last runner was Jung Jae Lee, who is a winning team member of the Samsung Junior Software Cup. Lee also had the honor of riding and controlling FX-2 which is another robot developed by Professor Oh for this peace torch relay. FX-2 took a few steps to finalize the relay.
Lee said, “I would like to become an expert in security. As I was riding the robot, I felt every step I took was one step closer to achieving of making major developments in the field of security.
Professor Oh said, “It is meaningful to see humans and robots cooperating with each other to carry out the torch relay.”
The torch relay, participated in by both humans and robots in Daejeon, was successfully completed and the torch headed off to Boryeong, Chungcheongnam-do.
2017.12.12 View 9224 -
MoU by KAIST-Seoul-Seocho-gu for the 4th Industrial Revolution
The opening ceremony of the Yangjae R&CD Innovation Hub was held in Seoul on December 5. More than 400 guests came to the ceremony from major institutes and companies that are based in the hub. KAIST President Sung-Chul Shin, the Mayor of Seoul, Won-soon Park, and the Mayor of Seocho-gu, Eun Hee Cho, signed an MoU for Seoul to be the leading city for successfully realizing the Fourth Industrial Revolution.
The three organizations aim to cooperate with one another in various areas, including an economic boost for local job creation, technology development, and the promotion of projects through an industry-academia-institute network and fostering manpower.
Yangjae R&CD is the first facility specializing in and dedicated for Artificial Intelligence, which is the major topic of the Fourth Industrial Revolution.
The hub is comprised of enterprises specializing in AI, open co-work spaces, conference rooms, an open networking lounge, and spaces for fostering professional manpower. The hub will recruit additional enterprises and individuals who wish to move in. KAIST, an institute containing professors and researchers in the field of AI, and Modulabs, an organization becoming distinguished in AI research, will be in charge of operating the facility together.
The Yangjae R&CD Innovation Hub will operate a professional training program with participation from KAIST professors, which aims to produce 500 professionals in AI research and development by 2020. It will also provide inexpensive space as well as consultations and venture capital to startup and venture companies. It plans to find and foster 50 innovation companies by 2020.
In particular, the hub will operate a course for new AI business models 24 times over three years.
The hub also offers job consultations, academic conferences, public space for companies residing in the hub, a free GPU cluster server, technical training, seminars, forums, investment attraction, overseas expansion, and one-to-one technical consultations.
The Yangjae R&CD Zone is the place established for the Fourth Industrial Revolution by Seoul. R&CD is a concept combining Research and Development, Connection, Companies, Community, and Culture.
Seoul aims to create the Yangjae Zone as an urban innovation hub for facilitating industry-academia linkage as well as establishing a startup-settlement-growth technical ecosystem.
2017.12.11 View 8119 -
KAIST International Community Celebrates the Year-End
KAIST international community all gathered in celebration of the year-end on December 5 at the KAIST auditorium. This year, the community made the year-end party very special, expressing their appreciation very touching way at the event hosted by the International Scholar and Student Services (ISSS). Nearly 650 international faculty, students, and their family members joined the party.
Currently, 184 faculty members and researchers from 29 countries are working at KAIST, with 901 international students from 92 countries enrolled.
The two-hour party offered them a chance to enjoy a wide variety of activities and events, including dance performances, student performances, games, and dinner.
The party also had a meaningful award ceremony. Prior to the event, a month-long survey was conducted, asking international scholars and students which on-campus team they were most thankful for this year. Candidates for the appreciation award were: Safety and Security Team, Student Affairs Team, Campus Police, dormitory supervisors, and campus cleaning staff.
Approximately 470 scholars and students responded to the survey and 214 voted for the campus cleaning staff (45.5%).
(President Sung-Chul Shin and Myeongja Kim)
Ms. Myeongja Kim, a director of the cleaning staff in the undergraduate zone, received the award on behalf of the entire cleaning staff. At the ceremony, President Sung-Chul Shin conferred the award.
President Shin in his welcoming remarks said that globalization is his priority and urgent mission. To make KAIST more globalized, he said he will focus on three agendas; to make the campus KAIST a more welcoming environment for international community; to make campus more inclusive and diverse; to enhance the global visibility of KAIST more proactively. Click for the full text of opening remarks
2017.12.11 View 4980 -
A New Spin Current Generating Material Developed
(Professor Park(left) and Ph.D. candidate Kim)
Magnetic random-access memory (MRAM) is a non-volatile device made of thin magnetic film that can maintain information without an external power supply, in contrast to conventional silicon-based semiconductor memory. It also has the potential for high-density integration and high-speed operation.
The operation of MRAM involves the control of the magnetization direction by exerting spin current-induced torque on a magnetic material. Spin current is generated using electricity in conventional MRAM, but this study developed materials technology that generates spin current using heat.
A KAIST research team led by Professor Byong-Guk Park of the Department of Materials Science and Engineering developed a material that generates spin current from heat, which can be utilized for a new operation principle for MRAM.
There have been theoretical reports on the spin Nernst effect, the phenomenon of the thermal generation of spin current, but is yet to have been experimentally proven due to technological limitations. However, the research team introduced a spin Nernst magnetoresistance measurement method using tungsten (W) and platinum (Pt) with high spin orbit coupling which allows for the experimental identification of the spin Nernst effect. They also demonstrated that the efficiency of spin current generation from heat is similar to that of spin current generated from electricity.
Professor Park said, “This research has great significance in experimentally proving spin current generation from heat, a new physical phenomenon. We aim to develop the technology as a new operational method for MRAM through further research. This can lower power consumption, and is expected to contribute to the advancement of electronics requiring low power requirement such as wearable, mobile, and IOT devices”.
This research was conducted as a joint research project with Professor Kyung-Jin Lee at Korea University and Professor Jong-Ryul Jeong at Chungnam National University. It was published in Nature Communications online on November 9 titled “Observation of transverse spin Nernst magnetoresistance induced by thermal spin current in ferromagnet/non-magnet bilayers.” Ph.D. candidate Dong-Jun Kim at KAIST is the first author. This research was funded by the Ministry of Science and ICT.
(Schematic diagram of spin Nernst magnetoresistance)
(Research result of new spin current generating materials)
2017.12.08 View 7252 -
Professor Dong Ho Cho Awarded at the Haedong Conference 2017
Professor Dong Ho Cho of the School of Electrical Engineering at KAIST received an award at the 13th Haedong Conference 2017 in Seoul on the first of December.
The Korean Institute of Communications and Information Sciences recognized Professor Cho for his significant contributions in the field of mobile communication networks. He has carried out groundbreaking research on mobile systems, including architecture, protocols, algorithms, optimization, and efficiency analysis.
As a result, he has produced 73 papers in renowned international journals, 138 papers at international conferences, and filed 52 international patents and 121 domestic patents. In addition, he transferred 14 of the patents he filed to Korean and international companies.
2017.12.07 View 5206 -
Expanding Gas Storage Capacity of Nanoporous Materials
A KAIST research team led by Professor Jihan Kim of the Department of Chemical and Biomolecular Engineering has successfully proposed a rational defect engineering methodology that can greatly enhance the gas storage capacity of nanoporous materials. The team conducted a high-throughput computational screening of a large experimental metal-organic framework database to identify 13 candidate materials that could experience significant methane uptake enhancement with only a small proportion of linker vacancy defects.
This research was published online on November 16 in Nature Communications, with M.S. candidate Sanggyu Chong from KAIST as the first author and post-doctorate researcher Günther Thiele from the Department of Chemistry at UC Berkeley as a contributing author.
Metal-organic frameworks, hereinafter MOF, are crystalline nanoporous materials that are comprised of metal clusters and organic linkers continuously bound together by coordination bonds. Due to their ultrahigh surface areas and pore volumes, they have been widely studied for various energy and environment applications.
Similar to other crystalline materials, MOFs are never perfectly crystalline and are likely to contain several different types of defects within their crystalline structures. Among these defects, linker vacancy defects, or the random absence of linker vacancies in their designated bonding positions, are known to be controllable by practicing careful control over the synthesis conditions.
The research team combined the concepts of rational defect engineering over the linker vacancy defects and the potential presence of inaccessible pores within MOFs to propose a methodology where controlled the introduction of linker vacancy defects could lead to a dramatic enhancement in gas adsorption and storage capacities.
The study utilized a Graphic Processing Unit (GPU) code developed by Professor Kim in a high-throughput computational screening of 12,000 experimentally synthesized MOFs to identify the structures with significant amounts of pores that were inaccessible for methane. In determining the presence of inaccessible pores, a flood-fill algorithm was performed over the energy-low regions of the structure, which is the same algorithm used for filling an area with color in Microsoft Paint.
For the MOFs with significant amounts of inaccessible pores, as determined from the screening, the research team emulated linker vacancy defects in their crystalline structures so that the previously inaccessible pores would be newly merged into the main adsorption channel with the introduction of defects for additional surface area and pore volume available for adsorption. The research team successfully identified 13 structures that would experience up to a 55.56% increase in their methane uptake with less than 8.33% of the linker vacancy defects.
The research team believes that this rational defect engineering scheme can be further utilized for many other applications in areas such as selective adsorption of an adsorbate from a gas mixture and the semi-permanent capture of gas molecules.
This research was conducted with the support of the Mid-career Research Program of the National Research Foundation of Korea.
Figure1. A diagram for flood fill algorithm and example of identification of inaccessible regions within the MOFs, using the flood fill algorithm
Figure2. Methane energy contours before and after detect introduction
2017.12.04 View 7151