• Journal of Institute of Convergence Technology
• /
• v.2 no.2
• /
• pp.30-34
• /
• 2012

The SI thermochemical cycle process accomplishes water splitting through distinctive three chemical reactions. We focused on thermodynamic models applicable to the process. Recently, remarkable models based on the assumed ionic species have been developed to describe highly nonideal behavior on the liquid phase reactions. ElecNRTL models with ionic reactions were proposed in order to provide reliable process simulation results for phase equilibrium calculations in Section II and III. In this study, the current thermodynamic models of SI thermochemical cycle process were briefly described and the calculation results of the applied ElecNRTL models for phase equilibrium calculations were illustrated for binary systems.

• Bulletin of the Korean Chemical Society
• /
• v.7 no.6
• /
• pp.448-453
• /
• 1986

Two contributions to the activation barrier of the $S_N2$ reaction, intrinsic and thermodynamic, are discussed in connection with the predictive power of various rate-equilibrium relationships. It has been shown that the PES models can only give correct predictions of changes in structure and energy of the transition state if the activation barrier is dictated by the thermodynamic factor. We concluded that the identity and dissociative $S_N2$ reactions are dominated by the intrinsic component while associative $S_N2$ reactions are predominantly of thermodynamic controlled. Thus in the former cases, the PES models fail, whereas in the latter cases predictions based on the intrinsic factor, the quantum mechanical models, fail. Finally in a general case of equal contributions by thermodynamic and intrinsic factors, the $SN_2$ reaction proceeds by a synchronous process with zero net charge on the reaction center, for which predictions of substituent effects will be the same as for the intrinsic control case.

• Bulletin of the Korean Chemical Society
• /
• v.18 no.5
• /
• pp.501-509
• /
• 1997

In recent papers[Bull. Kor. Chem. Soc. 1996, 17, 735; ibid 1997, 18, 478] we reported results of molecular dynamics (MD) simulations for the thermodynamic, structural, and dynamic properties of liquid normal alkanes, from n-butane to n-heptadecane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulations for the corresponding properties of liquid branched-chain alkanes using the same models. The thermodynamic property reflects that the intermolecular interactions become weaker as the shape of the molecule tends to approach that of a sphere and the surface area decreases with branching. Not like observed in the straight-chain alkanes, the structural properties of model Ⅲ from the site-site radial distribution function, the distribution functions of the average end-to-end distance and the root-mean-squared radii of gyration are not much different from those of models Ⅰ and Ⅱ. The branching effect on the self diffusion of liquid alkanes is well predicted from our MD simulation results but not on the viscosity and thermal conductivity.

• Bulletin of the Korean Chemical Society
• /
• v.17 no.8
• /
• pp.735-744
• /
• 1996

We present results of molecular dynamic (MD) simulations for the thermodynamic and structural properties of liquid n-alkanes, from n-butane to n-heptadecane, using three different models Ⅰ-Ⅲ. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. Model Ⅰ is the original Ryckaert and Bellemans' collapsed atomic model [Discuss. Faraday Soc. 1978, 66, 95] and model Ⅱ is the expanded collapsed model which includes C-C bond stretching and C-C-C bond angle bending potentials in addition to Lennard-Jones and torsional potentials of model Ⅰ. In model Ⅲ all the carbon and hydrogen atoms in the monomeric units are represented explicitly for the alkane molecules. Excellent agreement of the results of our MD simulations of model Ⅰ for n-butane with those of Edberg et al.[J. Chem. Phys. 1986, 84, 6933], who used a different algorithm confirms the validity of our algorithms for MD simulations of model Ⅱ for 14 liquid n-alkanes and of models Ⅰ and Ⅲ for liquid n-butane, n-decane, and n-heptadecane. The thermodynamic and structural properties of models Ⅰ and Ⅱ are very similar to each other and the thermodynamic properties of model Ⅲ for the three n-alkanes are not much different from those of models Ⅰ and Ⅱ. However, the structural properties of model Ⅲ are very different from those of models Ⅰ and Ⅱ as observed by comparing the radial distribution functions, the average end-to-end distances and the root-mean-squared radii of gyrations.

• Journal of Hydrogen and New Energy
• /
• v.32 no.3
• /
• pp.189-195
• /
• 2021

A compressed hydrogen tank is to be repressurized to 40 bar by being connected to a high-pressure line containing hydrogen at 50 bar and 25℃. Hydrogen filling time and the corresponding hydrogen temperature has been estimated when the filling process stopped according to several thermodynamic models. During the process of cooling the hydrogen tank, hydrogen temperature and pressure vs. time estimation was performed using Aspen Dynamics. Filling time, hydrogen temperature after filling hydrogen gas, cooling time and the final tank pressure after tank filling process have been completed according to the thermodynamic models are almost same.

• Atmosphere
• /
• v.25 no.2
• /
• pp.249-260
• /
• 2015

The changes in thermodynamic and dynamic aspects on near (2025~2049) and long-term (2075~2099) future climate changes between the historical run (1979~2005) and the Representative Concentration Pathway (RCP) 4.5 run with 20 coupled models which employed in the phase five of Coupled Model Inter-comparison Project (CMIP5) over East Asia (EA) and the Korean Peninsula are investigated as an extended study for Moon et al. (2014) study noted that the 20 models' multi-model ensemble (MME) and best five models' multi-model ensemble (B5MME) have a different increasing trend of precipitation during the boreal winter and summer, in spite of a similar increasing trend of surface air temperature, especially over the Korean Peninsula. Comparing the MME and B5MME, the dynamic factor (the convergence of mean moisture by anomalous wind) and the thermodynamic factor (the convergence of anomalous moisture by mean wind) in terms of moisture flux convergence are analyzed. As a result, the dynamic factor causes the lower increasing trend of precipitation in B5MME than the MME during the boreal winter and summer over EA. However, over the Korean Peninsula, the dynamic factor causes the lower increasing trend of precipitation in B5MME than the MME during the boreal winter, whereas the thermodynamic factor causes the higher increasing trend of precipitation in B5MME than the MME during the boreal summer. Therefore, it can be noted that the difference between MME and B5MME on the change in precipitation is affected by dynamic (thermodynamic) factor during the boreal winter (summer) over the Korean Peninsula.

• Proceedings of the KSRS Conference
• /
• 2007.10a
• /
• pp.179-182
• /
• 2007

COMS (Communication, Ocean and Meteorological Satellite) is a geosynchronous satellite and has been developing by KARI and Astrium for Ka-band communication, ocean observation and meteorological observation. COMS Chemical Propulsion System (CPS) uses a bipropellant propulsion subsystem, which is applied for transferring COMS from GTO to GEO (mission orbit) and implementing station-keeping manoeuvres. In this paper COMS CPS is briefly introduced for understanding. A few of mathematical thermodynamic modelings of bipropellant propulsion system in literatures are reviewed and authors has studied those models for developing a computer program, which predicts variations of thermodynamic properties such as temperature and pressure histories in the helium pressurant tank, MMH propellant tank and NTO propellant tank during LAE firing and on-orbit manoeuvrings. The CPS thermodynamic model may be used to compute pressurant and propellant masses and to size tank volumes.

• Korean Chemical Engineering Research
• /
• v.62 no.2
• /
• pp.173-180
• /
• 2024

Under ordinary atmospheric circumstances, the gravimetric technique was used to measure the solubility of L-cysteine (L-Cys) and L-alanine (L-Ala) in various solvents, including methyl alcohol, ethyl acetate, and mixtures of the two, in the range o 283.15 K to 323.15 K. Both individual solvents and their combinations showed a rise in the solubility of L-Cys and L-Ala with increasing temperature, according to the analyzed data but when analyzed at a constant temperature in the selected mixed solvents, the solubility declined with decreasing of initial mole fractions of methyl alcohol. To further assess, the relative utility of the four solubility models, we fitted the solubility data using the Jouyban-Acree (J-A), van't Hoff-Jouyban-Acree (V-J-A), Apelblat-Jouyban-Acree (A-J-A), and Ma models followed by evaluation of the values of the RAD information criteria and the RMSD were. The dissolution was also found to be an entropy-driven spontaneous mixing process in the solvents since the thermodynamic parameters of the solvents were determined using the van't Hoff model. In order to support the industrial crystallization of L-cysteine and L-alanine and contribute to future theoretical research, we have determined the experimental solubility, correlation equations, and thermodynamic parameters of the selected amino acids during the dissolution process.

• Nuclear Engineering and Technology
• /
• v.25 no.2
• /
• pp.265-275
• /
• 1993

A vapor explosion has been a concern in nuclear reactor safety due to its potential for a destructive mechanical energy release. In order to properly assess the hazard of a vapor explosion, it is necessary to accurately estimate the conversion efficiency of the thermal energy to mechanical energy. In the absence of a complete model to determine the explosive energy yield, one may have to rely on a simpler upper bound estimate such as a thermodynamic model. This paper discusses various thermodynamic models and presents a clarification of each model in their mathematical formulation and the thermodynamic work conversion. It is shown that the work release in the shock adiabatic model of Board and Hall is essentially equal to that of Hicks-Menzies thermodynamic model. The effect of coolant void fraction on the explosion efficiency is also predicted based on these thermodynamic models. Finally, the Hicks-Menzies model is modified to account for the chemical reaction between a metallic fuel and water and the resultant effects on the explosion expansion work are discussed.

• Economic and Environmental Geology
• /
• v.56 no.5
• /
• pp.515-532
• /
• 2023

Bentonite, predominantly consists of expandable clay minerals, is considered to be the suitable buffering material in high-level radioactive waste disposal repository due to its large swelling property and low permeability. Additionally, the bentonite has large cation exchange capacity and specific surface area, and thus, it effectively retards the transport of leaked radionuclides to surrounding environments. This study aims to review the thermodynamic sorption models for four radionuclides (U, Am, Se, and Eu) and eight bentonites. Then, the thermodynamic sorption models and optimized sorption parameters were precisely analyzed by considering the experimental conditions in previous study. Here, the optimized sorption parameters showed that thermodynamic sorption models were related to experimental conditions such as types and concentrations of radionuclides, ionic strength, major competing cation, temperature, solid-to-liquid ratio, carbonate species, and mineralogical properties of bentonite. These results implied that the thermodynamic sorption models suggested by the optimization at specific experimental conditions had large uncertainty for application to various environmental conditions.