• Bulletin of the Korean Chemical Society
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• v.11 no.2
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• pp.144-149
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• 1990

Conformational free energy calculations using an empirical potential function (ECEPP/2) and the hydration shell model were carried out on the sulfonylurea herbicides of bensulfuron methyl (Londax) and metsulfuron methyl (Ally). The conformational energy was minimized from starting conformations which included possible combinations of torsion angles in the molecule. The conformational entropy of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecule in aqueous solution, the hydration free energy of each group was calculated and compared each other. It was found that the low-free-energy conformations of two molecules in aqueous solution prefer the overall folded structure, in which an interaction between the carbonyl group of ester in aryl ring and the first amido group of urea bridge plays an important role. From the analysis of total free energy, the hydration and conformational entropy are known to be essential in stabilizing low-free-energy conformations of Londax, whereas the conformational energy is proved to be a major contribution to the total free energy of low-free-energy conformations of Ally.

• Proceedings of the Korean Society for Emotion and Sensibility Conference
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• 2001.05a
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• pp.10-14
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• 2001

Physical chemistry states that electric potential is due to Gibb's free energy from chemical reaction of the electric cell. However we have not the electromagnetic meaning of Gibb's free energy. the free energy is discovered to be a kinetic energy part of the rotating electromagnetic wave ($\pi$-ray), which is different from conventional Coulomb attraction energy and can anticipate that there is a current difference between before and after the electric load. This paper manipulates the relationship between $\pi$-rays (Gibb's free energy) and electrolysis, cell reaction and brown gas reaction.

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.75-81
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• 2017

Polymer collapse transition에 대한 연구가 많이 진행되어왔다. 허나 각각의 microstate에 대한 entropy나 free energy에 대한 계산을 하지는 못하였다. 최근 local nonequilibrium thermodynamics와 관련한 논문이 발표되었는데 이는 비평형 상태에서의 각각의 microstate에 대한 확률 분포를 결정하는 물리량을 발견 및 특성을 규명하여 이 중 특별한 상태가 지니는 "information" 이라는 양이 내부에너지와 엔트로피와의 상관관계가 있음을 보였다. 또한, 이러한 information theory를 이용한 Shannon entropy를 사용하여 entropy를 정의하고 free energy와 같은 물리량을 계산하였다. 따라서 이를 이용하여 information theory를 이용한 Shannon entropy와 이로 정의된 free energy를 이용하여 polymer collapse중 entropy 및 free energy를 계산하였다.

• The Bulletin of The Korean Astronomical Society
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• v.39 no.1
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• pp.69.2-69.2
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• 2014

To estimate free magnetic energy stored in an active region is a key to the quantitative prediction of activity observed on the Sun. This energy is defined as an excess over the potential energy that is the lowest energy taken by a magnetic structure formed in the solar atmosphere including the solar corona. It is, however still difficult to derive the configuration of a coronal magnetic field only by observations, so we have to use some observable quantity to estimate free magnetic energy. Recently, by performing a coordinated series of three-dimensional magnetohydrodynamic simulations of an emerging flux tube that transfers intense magnetic flux to the solar atmosphere we have found an universal power-law relation between free magnetic energy and emerged magnetic flux, the latter of which is a possibly observed quantity. We further investigate what causes this relation through a comparison with a model of linear force-free field.

• Journal of the Korean Solar Energy Society
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• v.34 no.3
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• pp.82-88
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• 2014

Using low outdoor temperature, free cooling system is used in a data center or industrial air-conditioning for energy saving. Because use of IT equipment has increased in some office building recently, there is a growing trend towards using free cooing system. Free cooling system performance is influenced by outdoor temperature. Therefore the performance is different with regions. In this study, performance characteristic of free cooling system is analysed and energy reduction is compared with some regions. Selected regions are 4 cities; including Ulsan analyzed in preceding research, Seoul, ChunCheon and Daejeon. The Aspentech software HYSYS 8.0v was used to conduct the analysis of free cooling system based on temperature per hour of 4 cities in 2013, respectively. The main result is following as. Free cooing system in this study has energy saving effect when outdoor temperature below $7^{\circ}C$. Becuase temperature of Chuncheon is relatively low, using free cooling system can conserve most air-conditioning energy. Energy reduction amount of Seoul is 11%, Chuncheon is 17.5%, Deajeon is 15%, Ulsan is 14%. In case of large scale of air-conditioning, it is reasonable to use free cooling system although the system is used in Seoul.

• Structural Engineering and Mechanics
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• v.14 no.5
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• pp.611-624
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• 2002

In this paper, a complete solution is presented for dynamic plastic response of a rigid, perfectly plastic hinged-free beam, of which one end is simply supported or hinged and the other end free, subjected to a transverse strike by a travelling mass at an arbitrary location along its span. The governing differential equations are expressed in non-dimensional forms and solved numerically to obtain the instantaneous deflection of the beam and the plastic dissipated energy in the beam. The dynamic behavior for a hinged-free beam is more complicated than that of a free-free beam. It transpires that the mass ratio and impact position have significant influence on the final deformation. In the aspect of energy dissipation, unlike simply supported or clamped beams for which the plastic deformation consumes almost the total input energy, a considerable portion of the input energy would be transferred as rigid-body motion of hinged-free beam, and the energy dissipated in its plastic deformation is greatly reduced.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.828-832
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• 2012

We performed replica exchange molecular dynamics (REMD) simulations of the tripzip2 peptide (betahairpin) using the GB implicit and TI3P explicit solvation models. By comparing the resulting free energy surfaces of these two solvation model, we found that the GB solvation model produced a distorted free energy map, but the explicit solvation model yielded a reasonable free energy landscape with a precise location of the native structure in its global free energy minimum state. Our result showed that in particular, the GB solvation model failed to describe the tryptophan packing of trpzip2, leading to a distorted free energy landscape. When the GB solvation model is replaced with the explicit solvation model, the distortion of free energy shape disappears with the native-like structure in the lowest free energy minimum state and the experimentally observed tryptophan packing is precisely recovered. This finding indicates that the main source of this problem is due to artifact of the GB solvation model. Therefore, further efforts to refine this model are needed for better predictions of various aromatic side chain packing forms in proteins.

• Bulletin of the Korean Chemical Society
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• v.24 no.12
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• pp.1742-1750
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• 2003

In order to characterize the hydrophobic parameters of N-acetyl amino acid amides in 1-octanol/water, a theoretical calculation was carried out using a solvation free energy density model. The hydrophobicity parameters of the molecules are obtained with the consideration of the solvation free energy over the solvent volume surrounding the solute, using a grid model. Our method can account for the solvent accessible surface area of the molecules according to conformational variations. Through a comparison of the hydrophobicity of our calculation and that of other experimental/theoretical works, the solvation free energy density model is proven to be a useful tool for the evaluation of the hydrophobicity of amino acids and peptides. In order to evaluate the solvation free energy density model as a method of calculating the activity of drugs using the hydrophobicity of its building blocks, the contracture of Bradykinin potentiating pentapeptide was also predicted from the hydrophobicity of each residue. The solvation free energy density model can be used to employ descriptors for the prediction of peptide activities in drug discovery, as well as to calculate the hydrophobicity of amino acids.

• Journal of Power System Engineering
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• v.18 no.3
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• pp.73-78
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• 2014

Recently, Free cooling system usage has increased at many buildings in intermediate and winter season. Free cooling system is used to reduce the energy consumption of refrigeration in that season. Free cooling system is refrigeration system using cooled water. In general, this system is applied with the building having refrigeration load at all time such as a data center. In this study, energy consumption of a data center taking free cooling system in Ulsan was evaluated by the software HYSYS. the main result is as in the following : free cooling system is effective from January to April and from November to December. In case of Ulsna in 2013, using free coolng system is able to spend refrigeration energy of about 15% less than existing system. According to this result, it is appropriated that free cooling system is used in building having refrigeration load at all time such as data center.

• Archives of Pharmacal Research
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• v.13 no.1
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• pp.43-50
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• 1990

Conformational free energy calculations using an empirical potential function (ECEPP/2) and hydration shell model were carried out on the four-4-aminodiphenyl sulfone analogues of 4, 4'-diamino-2' methyldiphenyl sulfone, 4, 2', 4-triaminodiphenyl sulfone, 4, 4'-diaminodiphenyl sulfone, and 4-aminodiphenyl sulfone as antibacterial agents on Mycobacterium lufu. The conformational energy was minimized from starting conformations which included possible combinations of torsion angles in the molecule. The conformational entropy change of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecule in aqueous solution, the contributions of water-accessible volume and the hydration free energy of each group or atom in the lowest-free-energy conformation was calculated and compared each other. From comparison of the computed lowest-free-energy conformations of four analogues with their antibacterial activities, it is known that the conformation and the hydrophobicity of sulfonyl group and its adjacent carbon atom in each compound are the essential factors to show the strong antibacterial activity.