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๋ฌผ๋้ฉํ™”ํ•™ ์‹คํ—˜ ์–‘์ž ๊ณ„์‚ฐ

"๋ฌผ๋้ฉํ™”ํ•™ ์‹คํ—˜ ์–‘์ž ๊ณ„์‚ฐ"์— ๋Œ€ํ•œ ๋‚ด์šฉ์ž…๋‹ˆ๋‹ค.
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์ตœ์ดˆ๋“ฑ๋ก์ผ 2021.12.14 ์ตœ์ข…์ ฟ’์ž‘์ผ 2020.01
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๋ฌผ๋้ฉํ™”ํ•™ ์‹คํ—˜ ์–‘์ž ๊ณ„์‚ฐ
  • ๋ฏธ๋้ฉ๋ณด๊ธฐ

    ๋ชฉ์ฐจ

    1. ์„œ๋ก 
    2. ๋ฐฐ๊ฒฝ ์ด๋ก 
    3. ์‹คํ—˜ ๋ฐฉ๋ฒ•
    4. ์‹คํ—˜ ๊ฒฐ๊ณผ
    5. ๋…ผ์˜
    6. ์ฐธ๊ณ  ๋ฌธํ—Œ

    ๋ณธ๋ๅฉ๋‚ด์šฉ

    1. ์„œ๋ก 
    ๋งŽ์€ ์–‘์˜ ๊ณ„์‚ฐ์„ ์‰ฝ๊ฒŒ ํ•  ์ˆ˜ ์žˆ๊ฒŒ ๋จ์œผ๋กœ์จ ์ปดํ“จํ„ฐ๋ฅผ ํ†ตํ•œ ์–‘์ž ๊ณ„์‚ฐ์€ ๊ฐˆ์ˆ˜๋ก ์ค‘์š”ํ•ด์ง€๊ณ  ์žˆ๋‹ค. ๋ณธ ์‹คํ—˜์—์„œ๋Š” ๊ทธ ๊ณผ์ •์„ ์ดํ•ดํ•˜๊ธฐ ์œ„ํ•ด์„œ 1,2-๋‹ค์ดํด๋กœ๋กœ์—ํ…Œ์ธ(DCE)์˜ ๋‘๊ฐ€์ง€ ์ดํ˜•ํƒœ์ฒด์˜ ๊ตฌ์กฐ๋ฅผ ๊ฐ„๋‹จํ•œ ์–‘์ž ๊ณ„์‚ฐ์„ ํ†ตํ•ด ์ตœ์ ํ™”ํ•˜์˜€๋‹ค. ๋˜ํ•œ ๊ฐ ๋ถ„์ž์˜ ๋ผ๋งŒ ์ŠคํŽ™ํŠธ๋Ÿผ์„ ์˜ˆ์ธกํ•˜๊ณ  ๋ฌธํ—Œ์— ๋ณด๊ณ ๋œ ๊ฐ’๋“ค๊ณผ ๋น„๊ตํ•˜์—ฌ ๋ถ„์„ํ•˜์˜€๋‹ค.

    2. ๋ฐฐ๊ฒฝ ์ด๋ก 
    (1) Density Functional Theory (DFT)
    ๋‹ค์ „์ž ์›์ž๋ฅผ ๋น„๋กฏํ•ด์„œ ์ž…์ž์˜ ๊ฐœ์ˆ˜๊ฐ€ ๋‘ ๊ฐœ ์ด์ƒ์ด ๋˜๋ฉด ๋”์ด์ƒ ์Šˆ๋ขฐ๋”ฉ๊ฑฐ ๋ฐฉ์ •์‹์„ ํ•ด์„์ ์œผ๋กœ ํ’€ ์ˆ˜ ์—†๋‹ค. ๋”ฐ๋ผ์„œ ๊ทผ์‚ฌ๋ฅผ ํ†ตํ•ด ๊ทธ ํ•ด๋ฅผ ์˜ˆ์ธกํ•  ์ˆ˜ ๋ฐ–์— ์—†๊ณ  DFT๋Š” ๊ทธ๋Ÿฌํ•œ ๋ถ„์ž ๊ตฌ์กฐ๋ฅผ ๊ณ„์‚ฐํ•˜๋Š” ๋ฐฉ๋ฒ• ์ค‘ ํ•˜๋‚˜์ด๋‹ค. DFT๋Š” ์Šˆ๋ขฐ๋”ฉ๊ฑฐ ๋ฐฉ์ •์‹์˜ ํŒŒ๋™ํ•จ์ˆ˜์ฒ˜๋Ÿผ ๋ถ„์ž์˜ ์ „์ž ๋ฐ€๋„๋ฅผ ์œ„์น˜์— ๋Œ€ํ•œ ํ•จ์ˆ˜๋กœ ๋‚˜ํƒ€๋‚ผ ์ˆ˜ ์žˆ๋‹ค๋Š” ์ƒ๊ฐ์—์„œ ์‹œ์ž‘ํ•œ๋‹ค. ์ „์ž ๋ฐ€๋„ ํ•จ์ˆ˜์€ ๋‹ค์Œ์˜ Kohn-Sham ๋ฐฉ์ •์‹์„ SCF ๊ทผ์‚ฌ๋ฒ•์„ ํ†ตํ•ด ๊ตฌํ•  ์ˆ˜ ์žˆ๋‹ค.

    ์ฐธ๊ณ ์ž๋ฃŒ

    ยท Schmidt, M. W.; et al. J. Comput. Chem., 1993, 14, 1347-1363.
    ยท Gordon, M. S.; Schmidt, M. W. Advances in electronic structure theory: GAMESS a decade later. In Theory and applications of computational chemistry, Elsevier: Amsterdam, 2005, 1167-1189.
    ยท Wladkowski, B. D.; Broadwater, S. J. Determination of the Rotameric Stability of 1,2-Dihaloethanes Using Infrared Spectroscopy. A Combined Experimental and Computational Project for the Physical Chemistry Laboratory, J. Chem. Educ., 2002, 79, 2, 230-233.
    ยท Atkins, P. W.; De Paula, J. Atkins' physical chemistry. 9 th ed. Oxford university press. 2010.
    ยท Mizushima, S.; Shimanouchi, T.; Harada, I.; Abe, Y.; Takeuchi, H. Infrared and Raman Spectra of 1,2-Dichloroethane and its Deuterium Compound in the Gaseous, Liquid, and Solid States, Can. J. Phys. 1975, 53, 2085.
    ยท Kveseth K. Conformational Analysis 1. The Temperature Effect on the Structure and Composition of Rotational Conformers of 1,2-Dichloroethane as Studied by Gas Electron Diffraction, Acta Chemica Scandinavica A. 1974, 28, 482-490.
    ยท Jorgensen, W. L.; Binning, R. C.; Bigot, B. Structures and Properties of Organic Liquids: n-butane and 1,2-Dichloroethane and Their Conformational Equilibria, J. Am. Chem. Soc. 1981, 103, 4393-4399.
    ยท Youssoufi, M. Y.; Lievin, M. H. The ground electronic state of 1,2- dichloroethane I. Ab initio investigation of the geometrical, vibrational and torsional structure, Molecular Physics, 1998, 94, 3, 461-472.
    ยท Goodman, L.; Gu, H.; Pophristic, V. Gauche effect in 1,2-difluoroethane. Hyperconjugation, bent bonds, steric repulsion. The Journal of Physical Chemistry. A, 2005, 109, 6, 1223โ€“1229.
  • ์ž๋ฃŒํ›„๊ธฐ

      Ai ๋ฆฌ๋ทฐ
      ์ž๋ฃŒ์˜ ํ’ˆ์งˆ์ด ๋†’๊ณ , ์ „๋ฌธ์ ์ธ ๋‚ด์šฉ์ด ๋งŽ์•„ ๊ณผ์ œ์— ๋ฐ”๋กœ ํ™œ์šฉํ•  ์ˆ˜ ์žˆ์—ˆ์Šต๋‹ˆ๋‹ค. ์งฟ’์‹ํŒ๋งค์ž์—๊ฒŒ ๊ฐ์‚ฌ๋“œ๋ฆฌ๋ฉฐ, ๊ณ„์†ํ•ด์„œ ์ข‹์€ ์ž๋ฃŒ ๋ถ€ํƒ๋“œ๋ฆฝ๋‹ˆ๋‹ค! ๊ฐ์‚ฌํ•ฉ๋‹ˆ๋‹ค.
    • ์ž์ฃผ๋ฌป๋Š”์งˆ๋ๅฉ์˜ ๋‹ต๋ณ€์„ ํ™•์ธํ•ด ์ฃผ์„ธ์š”

      ํ•ดํ”ผ์บ ํผ์Šค FAQ ๋”๋ต–๊ธฐ

      ๊ผญ ์•Œ์•„์ฃผ์„ธ์š”

      • ์ž๋ฃŒ์˜ ์ •๋ณด ๋ฐ ๋‚ด์šฉ์˜ ์ง„์‹ค์„ฑ์— ๋Œ€ํ•˜์—ฌ ํ•ดํ”ผ์บ ํผ์Šค๋Š” ๋ณด์ฆํ•˜์ง€ ์•Š์œผ๋ฉฐ, ํ•ด๋‹น ์ •๋ณด ๋ฐ ๊ฒŒ์‹œ๋ฌผ ์ €์ž‘๊ถŒ๊ณผ ๊ธฐํƒ€ ๋ฒ•์  ์ฑ…์ž„์€ ์ž๋ฃŒ ๋“ฑ๋ก์ž์—๊ฒŒ ์žˆ์Šต๋‹ˆ๋‹ค.
        ์ž๋ฃŒ ๋ฐ ๊ฒŒ์‹œ๋ฌผ ๋‚ด์šฉ์˜ ๋ถˆ๋ฒ•์  ์ด์šฉ, ๋ฌด๋‹จ ์ „์žฌโˆ™๋ฐฐํฌ๋Š” ๊ธˆ์ง€๋˜์–ด ์žˆ์Šต๋‹ˆ๋‹ค.
        ์ €์ž‘๊ถŒ์นจํ•ด, ๋ช…์˜ˆํ›ผ์† ๋“ฑ ๋ถ„์Ÿ ์š”์†Œ ๋ฐœ๊ฒฌ ์‹œ ๊ณ ๊ฐ๋น„๋ฐ”์นด์ง€๋…ธ Viva์˜ ์ €์ž‘๊ถŒ์นจํ•ด ์‹ ๊ณ ๋น„๋ฐ”์นด์ง€๋…ธ Viva๋ฅผ ์ด์šฉํ•ด ์ฃผ์‹œ๊ธฐ ๋ฐ”๋ž๋‹ˆ๋‹ค.
      • ํ•ดํ”ผ์บ ํผ์Šค๋Š” ๊ตฌ๋งค์ž์™ฟ’ ํŒ๋งค์ž ๋ชจ๋‘๊ฐ€ ๋งŒ์กฑํ•˜๋Š” ์„œ๋น„์Šค๊ฐ€ ๋˜๋„๋ก ๋…ธ๋ ฅํ•˜๊ณ  ์žˆ์œผ๋ฉฐ, ์•„๋ž˜์˜ 4๊ฐ€์ง€ ์ž๋ฃŒํ™˜๋ถˆ ์กฐ๊ฑด์„ ๊ผญ ํ™•์ธํ•ด์ฃผ์‹œ๊ธฐ ๋ฐ”๋ž๋‹ˆ๋‹ค.
        ํŒŒ์ผ์˜ค๋ฅ˜ ์ค‘๋ณต์ž๋ฃŒ ์ €์ž‘๊ถŒ ์—†์Œ ์„ค๋ช…๊ณผ ์‹ค์ œ ๋‚ด์šฉ ๋ถˆ์ผ์น˜
        ํŒŒ์ผ์˜ ๋‹ค์šด๋กœ๋“œ๊ฐ€ ์ œ๋Œ€๋กœ ๋˜์ง€ ์•Š๊ฑฐ๋‚˜ ํŒŒ์ผํ˜•์‹์— ๋งž๋Š” ํ”„๋กœ๊ทธ๋žจ์œผ๋กœ ์ •์ƒ ์ž‘๋™ํ•˜์ง€ ์•Š๋Š” ๊ฒฝ์šฐ ๋‹ค๋ฅธ ์ž๋ฃŒ์™ฟ’ 70% ์ด์ƒ ๋‚ด์šฉ์ด ์ผ์น˜ํ•˜๋Š” ๊ฒฝ์šฐ (์ค‘๋ณต์ž„์„ ํ™•์ธํ•  ์ˆ˜ ์žˆ๋Š” ๊ทผ๊ฑฐ ํ•„์š”ํ•จ) ์ธํ„ฐ๋„ท์˜ ๋‹ค๋ฅธ ์‚ฌ์ดํŠธ, ์—ฐ๊ตฌ๊ธฐ๊ด€, ํ•™๊ป“, ์„œ์  ๋“ฑ์˜ ์ž๋ฃŒ๋ฅผ ๋„์šฉํ•œ ๊ฒฝ์šฐ ์ž๋ฃŒ์˜ ์„ค๋ช…๊ณผ ์‹ค์ œ ์ž๋ฃŒ์˜ ๋‚ด์šฉ์ด ์ผ์น˜ํ•˜์ง€ ์•Š๋Š” ๊ฒฝ์šฐ

    ์ฐพ์œผ์‹œ๋˜ ์ž๋ฃŒ๊ฐ€ ์•„๋‹Œ๊ฐ€์š”?

    ์ง€๊ธˆ ๋ณด๋Š” ์ž๋ฃŒ์™ฟ’ ์—ฐ๊ด€๋˜์–ด ์žˆ์–ด์š”!
    ์™ผ์ชฝ ํ™”์‚ดํ‘œ
    ์˜ค๋ฅธ์ชฝ ํ™”์‚ดํ‘œ
    ๋ฌธ์„œ ์ดˆ์•ˆ์„ ์ƒ์„ฑํ•ด์ฃผ๋Š” EasyAI
    ์•ˆ๋…•ํ•˜์„ธ์š”. ํ•ดํ”ผ์บ ํผ์Šค์˜ ๋ฐฉ๋Œ€ํ•œ ์ž๋ฃŒ ์ค‘์—์„œ ์„ ๋ณ„ํ•˜์—ฌ ๋‹น์‹ ๋งŒ์˜ ์ดˆ์•ˆ์„ ๋งŒ๋“ค์–ด์ฃผ๋Š” EasyAI ์ž…๋‹ˆ๋‹ค.
    ์ €๋Š” ์•„๋ž˜์™ฟ’ ๊ฐ™์ด ์ž‘์—…์„ ๋„์™ฟ’๋“œ๋ฆฝ๋‹ˆ๋‹ค.
    - ์ฃผ์ œ๋งŒ ์ž…๋ ฅํ•˜๋ฉด ๋ชฉ์ฐจ๋ถ€ํ„ฐ ๋ณธ๋ๅฉ๋‚ด์šฉ๊นŒ์ง€ ์ž๋™ ์ƒ์„ฑํ•ด ๋“œ๋ฆฝ๋‹ˆ๋‹ค.
    - ์žฅ๋ฌธ์˜ ์ฝ˜ํ…์ธ ๋ฅผ ์‰ฝ๊ณ  ๋น ๋ฅด๊ฒŒ ์ž‘์„ฑํ•ด ๋“œ๋ฆฝ๋‹ˆ๋‹ค.
    - ์Šคํ† ์–ด์—์„œ ๋ฌด๋ฃŒ ์บ์‹œ๋ฅผ ๊ณ„์ •๋ณ„๋กœ 1ํšŒ ๋ฐœ๊ธ‰ ๋ฐ›์„ ์ˆ˜ ์žˆ์Šต๋‹ˆ๋‹ค. ์ง€๊ธˆ ๋ฐ”๋กœ ์ฒดํ—˜ํ•ด ๋ณด์„ธ์š”!
    ์ด๋Ÿฐ ์ฃผ์ œ๋“ค์„ ์ž…๋ ฅํ•ด ๋ณด์„ธ์š”.
    - ์œ ์•„์—๊ฒŒ ์ ํ•ฉํ•œ ๋ฌธํ•™์ž‘ํ’ˆ์˜ ๊ธฐ์ค€๊ณผ ํŠน์„ฑ
    - ํ•œ๊ตญ์ธ์˜ ๊ฐ€์น˜๊ด€ ์ค‘์—์„œ ์ •์‹ ์  ๊ฐ€์น˜๊ด€์„ ์ด๋ฃจ๋Š” ๊ฒƒ๋“ค์„ ๋ฌธํ™”์  ๋ฌธ๋ฒ•์œผ๋กœ ์ •๋ฆฌํ•˜๊ณ , ํ˜„๋Œ€ํ•œ๊ตญ์‚ฌํšŒ์—์„œ ์ผ์–ด๋‚˜๋Š” ์‚ฌ๊ฑด๊ณผ ์‚ฌ๊ณ ๋ฅผ ๋น„๊ตํ•˜์—ฌ ์ž์‹ ์˜ ์˜๊ฒฌ์œผ๋กœ ๊ธฐ์ˆ ํ•˜์„ธ์š”
    - ์ž‘๋ณ„์ธ์‚ฌ ๋…ํ›„๊ฐ
    ํ•ด์บ  AI ์ฑ—๋ด‡๊ณผ ๋Œ€ํ™”ํ•˜๊ธฐ
    ์ฑ—๋ด‡์œผ๋กœ ๊ฐ„ํŽธํ•˜๊ฒŒ ์ƒ๋‹ดํ•ด๋ณด์„ธ์š”.
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    ์•ˆ๋…•ํ•˜์„ธ์š”. ํ•ดํ”ผ์บ ํผ์Šค AI ์ฑ—๋ด‡์ž…๋‹ˆ๋‹ค. ๋ฌด์—‡์ด ๊ถ๊ธˆํ•˜์‹ ๊ฐ€์š”?
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