Technology
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KAIST researchers verify and control the mechanical properties of graphene
KAIST researchers have successfully verified and controlled the mechanical properties of graphene, a next-generation material. Professor Park Jung Yong from the EEWS Graduate School and Professor Kim Yong Hyun from the Graduate School of Nanoscience and Technology have succeeded in fluorinating a single atomic-layered graphene sample and controlling its frictional and adhesive properties. This is the first time the frictional properties of graphene have been examined at the atomic level, and the technology is expected to be applied to nano-sized robots and microscopic joints.
Graphene is often dubbed “the dream material” because of its ability to conduct high amounts of electricity even when bent, making it the next-generation substitute for silicon semiconductors, paving the way for flexible display and wearable computer technologies. Graphene also has high potential applications in mechanical engineering because of its great material strength, but its mechanical properties remained elusive until now.
Professor Park’s research team successfully produced individual graphene samples with fluorine-deficiency at the atomic level by placing the samples in Fluoro-xenon (XeF2) gas and applying heat. The surface of the graphene was scanned using a micro probe and a high vacuum atomic microscope to measure its dynamic properties.
The research team found that the fluorinated graphene sample had 6 times more friction and 0.7 times more adhesiveness than the original graphene. Electrical measurements confirmed the fluorination process, and the analysis of the findings helped setup the theory of frictional changes in graphene.
Professor Park stated that “graphene can be used for the lubrication of joints in nano-sized devices” and that this research has numerous applications such as the coating of graphene-based microdynamic devices.
This research was published in the online June edition of Nano Letters and was supported by the Ministry of Science, Technology, and Education and the National Research Foundation as part of the World Class University (WCU) program.
2012.07.24 View 14193 -
Systems biology demystifies the resistance mechanism of targeted cancer medication
Korean researchers have found the fundamental resistance mechanism of the MEK inhibitor, a recently highlighted chemotherapy method, laying the foundation for future research on overcoming cancer drug resistance and improving cancer survival rates. This research is meaningful because it was conducted through systems biology, a fusion of IT and biotechnology.
The research was conducted by Professor Gwang hyun Cho’s team from the Department of Biology at KAIST and was supported by the Ministry of Education, Science and Technology and the National Research Foundation of Korea.
The research was published as the cover paper for the June edition of the Journal of Molecular Cell Biology (Title: The cross regulation between ERK and PI3K signaling pathways determines the tumoricidal efficacy of MEK inhibitor).
Targeted anticancer medication targets certain molecules in the signaling pathway of the tumor cell and not only has fewer side effects than pre-existing anticancer medication, but also has high clinical efficacy. The technology also allows the creation of personalized medication and has been widely praised by scientists worldwide.
However, resistances to the targeted medication have often been found before or during the clinical stage, eventually causing the medications to fail to reach the drug development stage. Moreover, even if the drug is effective, the survival rate is low and the redevelopment rate is high.
An active pathway in most tumor cells is the ERK (Extracellular signal-regulated kinases) signaling pathway. This pathway is especially important in the development of skin cancer or thyroid cancer, which are developed by the mutation of the BRAF gene inside the path. In these cases, the MEK (Extracellular signal-regulated kinases) inhibitor is an effective treatment because it targets the pathway itself. However, the built-up resistance to the inhibitor commonly leads to the redevelopment of cancer.
Professor Cho’s research team used large scale computer simulations to analyze the fundamental resistance mechanism of the MEK inhibitor and used molecular cell biological experiments as well as bio-imaging* techniques to verify the results.
* Bio-imaging: Checking biological phenomena at the cellular and molecular levels using imagery
The research team used different mutational variables, which revealed that the use of the MEK inhibitor reduced the transmission of the ERK signal but led to the activation of another signaling pathway (the PI3K signaling pathway), reducing the effectiveness of the medication. Professor Cho’s team also found that this response originated from the complex interaction between the signaling matter as well as the feedback network structure, suggesting that the mix of the MEK inhibitor with other drugs could improve the effects of the targeted anticancer medication.
Professor Cho stated that this research was the first of its kind to examine the drug resistivity against the MEK inhibitor at the systematic dimension and showed how the effects of drugs on the signaling pathways of cells could be predicted using computer simulation. It also showed how basic research on signaling networks can be applied to clinical drug use, successfully suggesting a new research platform on overcoming resistance to targeting medication using its fundamental mechanism.
2012.07.06 View 10498 -
The hereditary factor of autism revealed
Korean researchers have successfully investigated the causes and hereditary factors for autistic behavior and proposed a new treatment method with fewer side effects.
This research was jointly supported by the Ministry of Education, Science and Technology and the National Research Foundation as part of the Leading Researcher and Science Research Center Program
The research findings were publishing in the June edition of Nature magazine and will also be introduced in the July edition of Nature Reviews Drug Discovery, under the title ‘Autistic-like social behavior in Shank2-mutant mice improved by restoring NMDA receptor function’.
The research team found that lack of Shank2 genes in mice, which are responsible for the production of synapse proteins, caused autistic-like behavior. The results strongly suggested that the Shank2 gene was linked to autistic behavior and that Shank2 deficiency induced autistic behaviors.
Autism is a neural development disorder characterized by impaired social interaction, repetitive behavior, mental retardation, anxiety and hyperactivity. Around 100 million people worldwide display symptoms of autistic behavior. Recent studies conducted by the University of Washington revealed that 1 out of 3 young adults who display autistic behavior do not fit into the workplace or get accepted to college, a much higher rate than any other disorder. However, an effective cure has not yet been developed and current treatments are limited to reducing repetitive behavior.
The research team confirmed autistic-like social behavior in mice without the Shank2 genes and that the mice had decreased levels of neurotransmission in the NMDA receptor. The mice also showed damaged synaptic plasticity* in the hippocampus**.
* Plasticity: ability of the connectionbetween two neurons to change in strength in response to transmission of information
**Hippocampus: part of the brain responsible for short-term and long-term memory as well as spatial navigation.
The research team also found out that, to restore the function of the NMDA receptor, the passive stimulation of certain receptors, such as the mGLuR5, yielded better treatment results than the direct stimulation of the NMDA. This greatly reduces the side effects associated with the direct stimulation of receptors, resulting in a more effective treatment method.
This research successfully investigated the function of the Shank2 gene in the nerve tissue and showed how the reduced function of the NMDA receptor, due to the lack of the gene, resulted in autistic behavior. It also provided new possibilities for the treatment of autistic behavior and impaired social interaction
2012.06.24 View 10828
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Production of chemicals without petroleum
Systems metabolic engineering of microorganisms allows efficient production of natural and non-natural chemicals from renewable non-food biomass
In our everyday life, we use gasoline, diesel, plastics, rubbers, and numerous chemicals that are derived from fossil oil through petrochemical refinery processes. However, this is not sustainable due to the limited nature of fossil resources. Furthermore, our world is facing problems associated with climate change and other environmental problems due to the increasing use of fossil resources. One solution to address above problems is the use of renewable non-food biomass for the production of chemicals, fuels and materials through biorefineries. Microorganisms are used as biocatalysts for converting biomass to the products of interest. However, when microorganisms are isolated from nature, their efficiencies of producing our desired chemicals and materials are rather low. Metabolic engineering is thus performed to improve cellular characteristics to desired levels. Over the last decade, much advances have been made in systems biology that allows system-wide characterization of cellular networks, both qualitatively and quantitatively, followed by whole-cell level engineering based on these findings. Furthermore, rapid advances in synthetic biology allow design and synthesis of fine controlled metabolic and gene regulatory circuits. The strategies and methods of systems biology and synthetic biology are rapidly integrated with metabolic engineering, thus resulting in "systems metabolic engineering".
In the paper published online in Nature Chemical Biology on May 17, Professor Sang Yup Lee and his colleagues at the Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Korea present new general strategies of systems metabolic engineering for developing microorganisms for the production of natural and non-natural chemicals from renewable biomass. They first classified the chemicals to be produced into four categories based on whether they have thus far been identified to exist in nature (natural vs. nonnatural) and whether they can be produced by inherent pathways of microorganisms (inherent, noninherent, or created): natural-inherent, natural-noninherent, non-natural-noninherent, and non-natural-created ones. General strategies for systems metabolic engineering of microorganisms for the production of these chemicals using various tools and methods based on omics, genome-scale metabolic modeling and simulation, evolutionary engineering, synthetic biology are suggested with relevant examples. For the production of non-natural chemicals, strategies for the construction of synthetic metabolic pathways are also suggested. Having collected diverse tools and methods for systems metabolic engineering, authors also suggest how to use them and their possible limitations.
Professor Sang Yup Lee said "It is expected that increasing number of chemicals and materials will be produced through biorefineries. We are now equipped with new strategies for developing microbial strains that can produce our desired products at very high efficiencies, thus allowing cost competitiveness to those produced by petrochemical refineries."
Editor of Nature Chemical Biology, Dr. Catherine Goodman, said "It is exciting to see how quickly science is progressing in this field – ideas that used to be science fiction are taking shape in research labs and biorefineries. The article by Professor Lee and his colleagues not only highlights the most advanced techniques and strategies available, but offers critical advice to progress the field as a whole."
The works of Professor Lee have been supported by the Advanced Biomass Center and Intelligent Synthetic Biology Center of Global Frontier Program from the Korean Ministry of Education, Science and Technology through National Research Foundation.
Contact: Dr. Sang Yup Lee, Distinguished Professor and Dean, KAIST, Daejeon, Korea (leesy@kaist.ac.kr, +82-42-350-3930)
2012.05.23 View 11731
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Biomimetic reflective display technology developed
Professor Shin Jung Hoon
The bright colors of a rainbow or a peacock are produced by the reflection and interference of light in transparent periodic structures, producing what is called a structural color. These colors are very bright and change according to the viewing angle. On the other hand, the wings of a morpho-butterfly also have structural colors but are predominantly blue over a wide range of angles. This is because the unique structure of the morpho-butterfly’s wings contains both order and chaos.
Professor Shin Jung Hoon’s team from the Department of Physics and the Graduate School of Nanoscience and Technology at KAIST produced a display that mimics the structure of the morpho-butterfly’s wings using glass beads.
This research successfully produced a reflective display (one that reflects external light to project images), which could be used to make very bright displays with low energy consumption. This technology can also be used to make anti-counterfeit bills, as well as coating materials for mobile phones and wallets.
The structure of the morpho-butterfly’s wings seems to be in periodic order at the 1-micrometer level, but contains disorder at the 100-nanometer level. So far, no one had succeeded in reproducing a structure with both order and disorder at the nanometer level.
Professor Shin’s team randomly aligned differently sized glass beads of a few hundred nanometers to create chaos and placed a thin periodic film on top of it using the semiconductor deposition method, thereby creating the morpho-butterfly-like structure over a large area.
This new development produced better color and brightness than the morpho-butterfly wing and even exhibited less color change according to angle. The team sealed the film in thin plastic, which helped to maintain the superior properties whilst making it more firm and paper-like.
Professor Shin emphasized that the results were an exemplary success in the field of biomimetics and that structural colors could have other applications in sensors and fashion, for example.
The results were first introduced on May 3rd in Nature as one of the Research Highlights and will be published in the online version of the material science magazine, Advanced Materials.
This research was jointly conducted by Professor Shin Jung Hoon (Department of Physics / Graduate School of Nanoscience and Technology at KAIST), Professor Park NamKyoo (Department of Electrical and Computer Engineering at Seoul National University), and Samsung Advanced Institute of Technology. The funding was provided by the National Research Foundation of Korea and the Ministry of Education, Science and Technology as part of the World Class University (WCU) project.
Figure 2. The biomimetic film can express many different colors
Figure 3. The biomimetic diplay and a morpho-butterfly
2012.05.07 View 13418 -
The output of terahertz waves enhanced by KAIST team
KAIST researchers have greatly improved the output of terahertz waves, the blue ocean of the optics world. This technology is expected to be applied to portable X-ray cameras, small bio-diagnostic systems, and in many other devices.
Professor Ki-Hun Jeong"s research team from the Department of Bio and Brain Engineering used optical nano-antenna technology to increase the output of terahertz waves by three times.
Terahertz waves are electromagnetic waves with frequencies between 100GHz to 30THz. They are produced when a femtosecond (10^-15 s) pulse laser is shone on a semiconductor substrate with photoconduction antennas, causing a photocurrent pulse of one picosecond (10^-12 s). Their long wavelengths, in comparison to visible light and infrared rays, give terahertz waves a high penetration power with less energy than X-rays, making them less harmful to humans.
These qualities allow us to see through objects, just as X-rays do, but because terahertz waves absorb certain frequencies, we can detect hidden explosives or drugs, which was not possible with X-rays. We can even identify fake drugs. Furthermore, using the spectral information, we can analyze a material"s innate qualities without chemical processing, making it possible to identify skin diseases without harming the body. However, the output was not sufficient to be used in biosensors and other applications.
Prof. Jeong"s team added optical nano-antennas, made from gold nano-rods, in between the photoconduction antennas and optimized the structure. This resulted in nanoplasmonic resonance in the photoconduction substrate, increasing the degree of integration of the photocurrent pulse and resulting in a three times larger output.
Hence, it is not only possible to see through objects more clearly, but it is also possible to analyze components without a biopsy.
Professor Jeong explained, "This technology, coupled with the miniaturization of terahertz devices, can be applied to endoscopes to detect early epithelial cancer" and that he will focus on creating and commercializing these biosensor systems.
This research was published in the March issue of the international nanotechnology journal ACS Nano and was funded by the Korea Evaluation Institute of Industrial Technology and the National Research Foundation of Korea.
Figure: Mimetic diagram of a THz generator with nano-antennas
2012.04.29 View 11286 -
International workshop on healthcare technology to be held on campus, April 24, 2012
KAIST and the KTH Royal Institute of Technology (KTH), Sweden, host a joint workshop on healthcare technologies on Tuesday, April 24, at the LG Semicon Hall (N24).
Open to the public, the workshop will proceed with presentations and discussions by participants from both institutions. Presentation topics and speakers are as follows:
“Applied medical engineering, innovation from clinical problems” by Professor Lars-Åke Brodin, Dean of School of Technology and Health, KTH
“ICT in healthcare” by Professor Björn-Erik Erlandsson, School of Technology and Health, KTH
“Department of environmental physiology, human research in extreme environments” by Researcher Mikael Grönkvist, School of Technology and Health, KTH
“Brain function imaging using high-resolution MRI technology” by Professor Hyun Wook Park, Department of Electrical Engineering, KAIST
“Bioinstrumentation for healthcare and physical human robot interactions” by Professor Jung Kim, Division of Mechanical Engineering, KAIST
“A portable high-resolution near-infrared spectroscopy system” by Professor Hyeon-Min Bae, Department of Electrical Engineering, KAIST
“Lab-on-a-chip technologies for integrative bioengineering” by Professor Je-Kyun Park, Department of Bio and Brain Engineering, KAIST
“The cytoskeleton in cancer and regulation by oncogenic signaling” by Professor David M. Helfman, Department of Biological Sciences, KAIST
Professor Chang Dong Yoo, Associate Vice President of Office of Special Projects and Institutional Relations at KAIST, who organized the workshop, says “Aging population and health issues are driving the demand for more sophisticated medical devices, procedures, and most importantly, qualified scientists and engineers specialized in health-related fields. This joint workshop will be a great chance to share new ideas and develop joint research between two leading research-oriented universities in two countries.”
Partially supported by LG Ericsson in Korea, the workshop is funded largely by the generous donation, made last June by a Swedish couple, to KAIST scholar exchange program.
The couple (Rune Jonasson and Kerstin Jonasson) donated 70 million krona (about 11.8 billion Korean won) to KTH last year and requested that some portion of the sum be used for a scholar exchange program with KAIST. The wife of the couple, Kerstin Jonasson, participated in the Korean War as a nurse, and upon her wish for further development in Korea’s science and technology, KAIST and KTH decided to use the donation for research in the field of healthcare and for a post-doc researcher exchange program.
KTH is a world-class university of Sweden and has produced numerous researchers for private enterprises, like Ericsson, and venture businesses. Since 1988, KTH offers a top notch program for information technology; the School of Information and Communication Technology is located in the Kista district, a vibrant cluster of information and communications technology industries in Sweden, and has taken on the crucial role of supplying personnel to the Kista Science Park as well as to academic-industrial cooperation.
For any inquiries, please contact the International Relations Team at +82-42-350-2441 (email: jungillee@kaist.ac.kr).
2012.04.21 View 10642 -
10 Technolgies to Change the World in 2012: The Future Technology Global Agenda Council
The Future Technology Global Agenda Council which is under the World Economy Forum and which KAIST’s biochemical engineering department’s Prof. Sang Yeob Lee is the head of, chose the 10 new technologies that will change the world in year 2012.
The ten technologies include: IT, synthetic biology and metabolic engineering, Green Revolution 2.0, material construction nanotechnology, systematic biology and the simulation technology of biological systems, the technology to use CO2 as a natural resource, wireless power transmission technology, high density energy power system, personalized medical/nutritional/disease preventing system, and new education technology.
The technologies were chosen on the basis of the opinions various science, industry, and government specialists and is deemed to have high potential to change the world in the near future.
The Future Technology Global Agenda Council will choose ten new technologies yearly starting this year in order to solve the problems the world now faces.
The informatics systems that was ranked 1st place, sifts only the data necessary for decision making out of the overflowing amount of data. Much interest has been spurred at the Davos forum.
The synthetic biology and metabolic engineering chosen is expected to play an important role in creating new medicines and producing chemical substances and materials from reusable resources.
Biomass has also been chosen as one of the top ten most important technologies as it was seen to be necessary to lead the second Green Revolution in order to stably provide food for the increasing population and to create bio refineries.
Nanomaterials structured at the molecular level are expected to help us solve problems regarding energy, food, and resources.
Systematic biology and computer modeling is gaining importance in availing humans to construct efficient remedies, materials, and processes while causing minimum effects on the environment, resource reserves, and other people.
The technology to convert CO2, which is considered a problem all over the world, into a useful resource is also gaining the spotlight
Together with such technologies, wireless power transmission technology, high density energy power system, personalized medical/nutritional/disease preventing system, and new education technology are also considered the top ten technologies to change the world.
Prof. Lee said, “Many new discoveries are being made due to the accelerating rate of technological advancements. Many of the technologies that the council has found are sustainable and important for the construction of our future.”
2012.04.04 View 10297
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Creation of Synthetic Antibodies: Professor Hak Seong Kim
Synthetics antibodies which can replace antibodies from humans used as ingredients of medicines have been developed. It can increase the costs to 1/100 of the current costs and is much easier to develop. It is expected that the development period will be shortened from 10 years to 5.
Prof. Hak Seong Kim from the Biology department of KAIST conducted a joint research with Prof. Dong Seob Kim to reconstruct proteins and has succeeded.
The synthetic antibody displays much strength in terms of its productivity, structural formation, and bonding capability, and is thus regarded as an ideal protein. It can replace the antigens that are currently in use. It is expected that Korea will therefore be able to lead the world market for protein medicines which is a 192trillion won industry.
The original antibody has been used for not only treating diseases, but also for various other applications in the fields of medical sciences and biology. However, it is produced through a very complex process involving the incubation of animal cells, and is therefore very expensive. Also, most antibodies are already patented by more developed countries, so a high royalty fee must be paid.
Because of this, many countries including Korea has been concentrating on developing biosimilars copying the antibody medicines for which the patents have already expired. This causes Korea to be behind in the development of antibody protein pharmaceuticals.
Prof. Kim’s research team has focused on the face that the protein existing in some eels are not antibodies but functions as one, and has been successful in developing a synthetic antibody.
The synthetic antibody can be mass produced from the colon bacillus, which allows it to be produced at 1/100 the original cost. It is in a module structure which allows the structuring of the antibody into the desired structure, enabling it to be developed into a protein-based medicine within 5 years.
Together with this, the coherence with the important antigens can be easily controlled, thus allowing for highly effective treatments, less side-effects, high security regarding heat and pH, and the immunogen levels being negligeable. This suggests a very high rate of the antibody being converted into a protein based medication.
The synthetic antibody technology has been tested as a sample for the cure for lung diseases and rheumatism and has been proven to be appropriate. Animal testing will be conducted soon.
Prof Kim said “The original antibodies had a small area allowing the bonding with antibodies, creating barriers for raising bonding strength and structuring. The newly created antibody carries only the strengths and will become a new protein based medicine purely created by Korean technology to replace the antibodies currently used in medications.”
Furthermore, he added that, “The synthesized antibody structuring and designing technology will be widely used in the areas of detecting, diagnosing, and analyzing diseases.”
At the same time, this research result has been published in the Feb 10th issue of the PNAS, and has been supported by the future promising pioneer business program held by the Ministry of Education and Technology.
2012.04.04 View 10243
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KAIST Confers Honorary Degree to CMU President Cohon
By DongJae Lee
The KAIST Herald Staff Reporter
On February 24, Dr. Jared L. Cohon, President of Carnegie Mellon University (CMU), visited KAIST to receive an honorary degree in science and technology and gave a lecture to the university’s students. Dr. Cohon is the eighth president of CMU and has held numerous other public and university positions. During his presidency, CMU has expanded globally and now takes part in joint programs around the world, including those with universities in Korea, Australia, India and Qatar. KAIST and CMU have been collaborating since 2005 in research projects, student and faculty exchange and dual degree programs. Before the 2012 Commencement Ceremony, Dr. Cohon met with The KAIST Herald and other news agencies for an interview.
The interview started with Dr. Cohon giving a brief introduction of CMU. Like KAIST, CMU has a small but special composition and is dedicated to science and technology as well as business and the fine arts. CMU, founded in 1900, is also relatively young by US standards but has nonetheless grown into a world-class university. The power behind this rapid growth can be expressed by four key values: innovation and change, problem-solving, interdisciplinary cooperation, and hard work. The slogan “My heart is in the work” clearly expresses the values of CMU.
One interesting aspect of CMU is its fine arts and business fields. While CMU is dedicated to science and technology, it also has many respected alumni in the aforementioned fields including Andy Warhol, a leading figure in pop art, and Randy Pausch, the author of The Last Lecture. CMU alumni have together won 6 Academy Awards, 22 Emmy Awards, over 100 Tony Awards and 20 Nobel Prizes.
Regarding CMU’s joint projects with KAIST, as well as student and faculty exchanges, Dr. Cohon mentioned joint Ph.D. programs in Civil and Environmental Engineering and Mechanical Engineering and a joint Master’s program in Software Engineering. Currently, the Civil and Environmental Engineering joint Ph.D. program has one participant and the Software Technology Institute joint Master of Software Engineering program has 6 participants.
Dr. Cohon mentioned that receiving an honorary degree in KAIST is a tremendous honor and that he is grateful to be recognized by such a wonderful university like KAIST.
2012.03.23 View 9928 -
Annual Future Knowledge Service International Symposium
Knowledge Service Research preparing for the future knowledge based society has been academically publicized.
The First Annual Future Knowledge Service International Symposium was held in COEX Grand Ball Room Hall by KAIST’s department of Knowledge Service Engineering.
Knowledge Service Engineering is a core component to the future knowledge based society and is the convergent result of decision making, recognition sciences, artificial intelligence, IT, and other knowledge management technologies from each of the industries. Therefore Knowledge Service Engineering will innovate the cooperation and communication between humans and machines thereby forming the center point of the development of knowledge society.
The symposium was attended by 9 important figures from domestic and foreign academia, government representative, and key figures from industries. The symposium was based around debates concerning the role of the Knowledge Service Engineering in the future knowledge based society.
The key note speaker was Chairman of Korea Science and Technology Information Research Institute Park Young Suh and the theme of the speech was ‘Change in Information Environment and Knowledge Service’.
Director of National IT Industry Promotion Agency Kang Hyun Gu gave a lecture on the topic of ‘Important Knowledge Service Policies by National IT Industry Promotion Agency’. And from industry experts, Bradley K. Jensen (Manager of Microsoft Industry-Education Cooperation), Lee Kang Yoon (Research Director at IBM), Choi Yoon Shik (Head of Asia Future Human Resource Institute) proposed a direction for research and gave their account on recent trends of knowledge service from the perspective of onsite experience.
Academic experts like Fred D. Davis (Professor at State University of Arkansas), Jussi Kantola (Professor at KAIST), Kim Young Gul (Professor at KAIST Management University), Yoon Wan Chul (Professor at KAIST Knowledge Service Engineering) gave the recent trends in academic research.
The symposium was held in 3 sessions: ▲Policy of Korean Government ▲Academic Research Trend ▲Recent Trend and Application.
More information can be found at http://kss.kaist.ac.kr
2012.01.31 View 8460
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Quantum Mechanical Calculation Theory Developed
An Electron Density Functional Calculation Theory, based on the widely used quantum mechanical principles and yet accurate and with shortened calculation period, was developed by Korean research team.
*Electron Density Functional Calculation Theory: Theory that proves that it is possible to calculate energy and properties with only simple wave equations and electron densities.
The research was conducted by Professor Jeong Yoo Sung (Graduate School of EEWS) and Professor William Goddard with support from WCU Foster Project initiated by Ministry of Education, Science and Technology and Korea Research Foundation. The result was published in the Proceedings of the National Academy of Sciences Journal.
The research team corrected the error when performing quantum calculations that arises from the length of calculation time and incorrect assumptions and developed a theory and algorithm that is more accurate and faster. The use of wave equations in quantum mechanical calculations results in high accuracy but there is a rapid increase in calculation time and is therefore difficult to implement in large molecules with hundreds, or thousands of atoms. By implementing a low electron density variable with relatively less calculation work, the size of calculable molecule increases but the accuracy decreases.
The team focused on the interaction between electrons with different spins to improve upon the speed of calculation in the conventional accurate calculation. The team used the fact that the interaction between electrons with different spins increases as it comes closer together in accordance with the Pauli’s Exclusion Principle.
In addition the interaction between electrons are local and therefore can ignore the interactions between far away electrons and still get the total energy value. The team also took advantage of this fact and developed the algorithm that decreased calculation time hundredth fold.
Professor Jeong commented that, “So far most of the domestic achievements were made by focusing on integrative researches by calculation science and material design communities but these involved short time frames. In areas that required lengthy time frames like fundamentals and software development, there was no competitive advantage. However this research is significant in that a superior solution was developed domestically”.
2012.01.31 View 10300