• 한국해양학회지
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• v.5 no.1
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• pp.1-5
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• 1970

The hydration numbers of some salts present in sea water have been calculated by a simple model for the equation of the dielectric constant, and the mean activity coefficients from the theoretical formula proposed by Jhon and Eyring. The validity of the theory for the electrolyte solution is tested by evaluating the hydration numbers and the mean activity coefficients of some 1:1, 1:2, 2:1 and 1:3 electrolytes in sea water. The results show good agreement with the observations.

• Journal of the Korea Concrete Institute
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• v.14 no.1
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• pp.118-125
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• 2002

Hydration is the main reason for the growth of the material properties. An exact parameter to control the chemical and physical process is not the time, but the degree of hydration. Therefore, it is reasonable that development of all material properties and the formation of microstructure should be formulated in terms of degree of hydration. Mathematical formulation of degree of hydration is based on combination of reaction rate functions. The effect of moisture conditions as well as temperature on the rate of reaction is considered in the degree of hydration model. This effect is subdivided into two contributions: water shortage and water distribution. The former is associated with the effect of W/C ratio on the progress of hydration. The water needed for progress of hydration do not exist and there is not enough space for the reaction products to form. The tatter is associated with the effect of free capillary water distribution in the pore system. Physically absorption layer does not contribute to progress of hydration and only free water is available for further hydration. In this study, the effects of chemical composition of cement, W/C ratio, temperature, and moisture conditions on the degree of hydration are considered. Parameters that can be used to indicate or approximate the real degree of hydration are liberated heat of hydration, amount of chemically bound water, and chemical shrinkage, etc. Thus, the degree of heat liberation and adiabatic temperature rise could be determined by prediction of degree of hydration.

• Proceedings of the Korea Concrete Institute Conference
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• 2006.11a
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• pp.537-540
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• 2006

Over the past few decades, a considerable number of studies on the durability of concrete have been carried out extensively. A lot of improvements have been achieved especially in modeling of ionic flows. However, the majority of these researches have not dealt with the chloride binding isotherm based on the mechanism, although chloride binding capacity can significantly impact on the total service life of concrete under marine environment. The purpose of this study is to develop the model of chloride binding isotherm based on the individual mechanism. It is well known that chlorides ions in concrete can be present; free chlorides dissolved in the pore solution, chemical bound chlorides reacted with the hydration compounds of cement, and physical bound attracted to the surface of C-S-H grains. First, sub-model for water soluble chloride content is suggested as a function of pore solution and degree of saturation. Second, chemical model is suggested separately to estimate the response of binding capacity due to C-S-H and Friedel's salt. Finally, physical bound chloride content is estimated to consider a surface area of C-S-H nano-grains and the distance limited by the Van der Waals force. The new model of chloride binding isotherm suggested in this study is based on their intrinsic binding mechanisms and hydration reaction of concrete. Accordingly, it is possible to characterize chloride binding isotherm at the arbitrary stage of hydration time and arbitrary location from the surface of concrete. Comparative study with experimental data of published literature is accomplished to validity this model.

• Computers and Concrete
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• v.8 no.6
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• pp.647-675
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• 2011

Our ability to predict hydration behavior is becoming increasingly relevant to the concrete community as modelers begin to link material performance to the dynamics of material properties and chemistry. At early ages, the properties of concrete are changing rapidly due to chemical transformations that affect mechanical, thermal and transport responses of the composite. At later ages, the resulting, nano-, micro-, meso- and macroscopic structure generated by hydration will control the life-cycle performance of the material in the field. Ultimately, creep, shrinkage, chemical and physical durability, and all manner of mechanical response are linked to hydration. As a way to enable the modeling community to better understand hydration, a review of hydration models is presented offering insights into their mathematical origins and relationships one-to-the-other. The quest for a universal model begins in the 1920's and continues to the present, and is marked by a number of critical milestones. Unfortunately, the origins and physical interpretation of many of the most commonly used models have been lost in their overuse and the trail of citations that vaguely lead to the original manuscripts. To help restore some organization, models were sorted into four categories based primarily on their mathematical and theoretical basis: (1) mass continuity-based, (2) nucleation-based, (3) particle ensembles, and (4) complex multi-physical and simulation environments. This review provides a concise catalogue of models and in most cases enough detail to derive their mathematical form. Furthermore, classes of models are unified by linking them to their theoretical origins, thereby making their derivations and physical interpretations more transparent. Models are also used to fit experimental data so that their characteristics and ability to predict hydration calorimetry curves can be compared. A sort of evolutionary tree showing the progression of models is given along with some insights into the nature of future work yet needed to develop the next generation of cement hydration models.

• 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.

• Proceedings of the Korea Concrete Institute Conference
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• 1999.04a
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• pp.281-286
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• 1999

Nonlinear temperature distribution induced by the hydration heat generates thermal stress in mass concrete. At early ages, such thermal stress may induce thermal cracks in the structure which can affect on the durability and safety of the structure. Up to now, a lot of works have focused on the prediction of temperature distribution and thermal stress in the structure. In most of such works, however, the inside of structure was considered as adiabatic state to predict temperature distribution and the thermal stress. And due to the lacks of appropriate analysis models after crack, there was little research on the crack occurrence. This paper deals with the prediction of the temperature distribution in the structure using the rate of hydration heat generation and also estimates the behavior of structure before and after cracking due to hydration heat using crack band model.

• YAKHAK HOEJI
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• v.33 no.6
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• pp.350-360
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• 1989

The conformation and activity of the four benzenesulfonyl analogues of 4-aminobenzene-sulfonamide, 4-aminobenzenesulfonic acid, 4-methylbenzenesulfonamide, and 4-methylbenzenesulfonic acid with antibacterial activity on Staphylococcus aureus were studied using an empirical potential function (ECEPP/2) and the hydration shell model. The conformational energies were minimized from the starting conformations which included possible combinations of torsion angles in each molecule. 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. The conformational entropies of low-free-energy coformation of benzenesulfonly analogues were computed by a harmonic approximation. From the correlation of lowest-free-energy conformation of each compound and its antibacterial activity, it was found that the hydration of sulfonyl groups and the substituents are the decisive factors to show antibacterial activities.

• YAKHAK HOEJI
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• v.39 no.3
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• pp.329-336
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• 1995

Conformational free energy calculations using an empirical potential function and a hydration shell model(program CONBIO) were carried out on hypoglycemic agent acetohexamide and tolazamide in the unhydrated and hydrated states. The initial geometry of sulfonylureas was obtained from X-ray crystallographieal data and homologous molecular fragments. In both states, the feasible conformations were obtained from the calculations of conformational energy, conformational entropy, and hydration free energy by varying all the torsion angles of the molecules. From the calculation results, it is known that the conformations] entropy is the major contribution to stabflize the low-free-energy conformations of two sulfonylureas in both states. But, in hydrated state, the hydration does not directly affect each conformations. The intramolecular hydrogen bonding of sulfonylurea hydrogen and 7-membered nitrogen appeared to the conformations of tolazamide in both states. It is thought that the hydrogen bonding decrease steric hindrance on the receptor binding direction. The substitution of alicyclic or N-heterocyclic ring than that of carbons chain of urea moiety may be properly interaction between sulfonylureas and the putative pancreatic receptor.

• 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.

• Computers and Concrete
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• v.11 no.1
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• pp.39-49
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• 2013

The use of ground fly ash in concrete can increase the risk of slump loss due to the drastic surface change of the particles after the grinding treatment and the accelerated reaction compared to the untreated ash. This study is aimed at the early age hydration and time-dependent rheology changes of cement paste containing ground fly ash. An original fly ash is ground into different fineness and the hydration of cement paste containing the ground fly ash is monitored with the ultrasound propagation method. The zeta potentials of the solid particles are measured and the changes of rheological parameters of the cement pastes with time are analyzed with a rheometer. A particle packing model is used to probe packing of the solid particles. The results show that the early age hydration of the paste is strongly promoted by replacing Portland cement with fly ash up to 30 percent (by mass), causing increase of the yield stress of the paste. The viscosity of a paste containing ground fly ash is lower than that containing the untreated ash, which is explained by the denser packing of the solid particles.