For CHNO explosives, two new correlations of the form $P_{CJ}\;=\;8.7({\alpha}T_c')^{1/2}{\rho}_0^2-5\;and\;P_{CJ}\'=\'9.5({\alpha}T_c')^1/2{\rho}_0^2-9$ have been demonstrated, which relate detonation pressure, $P_{CJ}$; combustion temperature of the explosive in gas phase, $T_c$; combustion temperature of the explosive in crystalline state, $T_c'$; and the number of moles of gaseous products per unit weight of explosive, α; at initial density of the explosive, ${\rho}_0$. Experimental and semi-empirical PM3 procedures were used for the computation of $T_c$. Detonation pressures derived in this manner have a simple form without need to use computer code.

Titanium acetylacetonate was used in the construction of a PVC-based membrane electrode. This sensor shows very good selectivity for iodide ion over a wide variety of common inorganic and organic anions. It exhibits Nernstian behavior with a slope of 59.1 mV per decade. The working concentration ranges of the sensor are with a detection limit of $3.0\;{\times}\;10^{-6}\;M$. The response time of the sensor is very fast (<8 s), and can be used for at least twelve weeks in the pH range of 4.0-9.2. The best performance was obtained with a membrane composition of 30% PVC, 65% dibutylphthalate, 3% titanium acetylacetonate and 2% hexadecyltrimethylammonium bromide. The proposed sensor was successfully applied as an indicator electrode for titration of iodide with silver ion.

A Polythiophene-quinoline/glassy carbon (PTQ/GC) modified electrode was developed for the determination of trace mercury in industrial waste water, natural water, soil, and other media. The electrode was prepared by the cyclic voltammetric polymerization of thiophene and quinoline on glassy carbon (GC) electrode by the potential application from -0.6 V to +2.0 V (50 mV/sec) in a solution of 0.1 M thiophene, quinoline and tetrabutyl ammonium perchlorate (TBAP) in acetonitrile. Optimum thickness of the polymer membrane on the GC electrode was obtained with 20 repeated potential cyclings. The redox behavior of Cu(Ⅱ) and Hg(Ⅱ) were almost identical on this electrode. The addition of 4-(2-pyridylazo)resorcinol (PAR) to the solution containing Cu(Ⅱ) and Hg(Ⅱ) allowed the separation of the components due to the formation of the Cu(Ⅱ)-PAR complex reduced at -0.8V, which was different from the Hg(Ⅱ) reduced at -0.5 V on a saturated calomel electrode (SCE). The calibration graph of Hg(Ⅱ) shows good linear relationship with the correlation factor of 0.9995 and the concentration gradient of 0.33 ㎂/㎠/ppb down to 0.4 ppb Hg. The method developed was successfully applied to the determination of mercury in samples such as river, waste water, and sea water.

Co nanoparticles were prepared by the reverse micelle technique (NaBH₄reduction of cobalt chloride in a reversed micelle solution of didodecyldimethylammoniumbromide (DDAB)/toluene). The size and the shape of Co nanoparticles could be easily controlled by changing the water contents and micelle concentrations, and the solubility of Co nanoparticles was systematically tuned by choosing appropriate surface capping organic ligand molecules. Furthermore, a novel nanofabrication process was clearly demonstrated, which generated oxide over-coated Co nanorods from Co nanoparticles in organic solution by slow oxidation with an external magnetic field.

We examined the effect of polyether-type nonionic surfactants (Brij 35, Triton X-100, Tween 20 and Tween 80) on the potentiometric properties of sodium-, potassium- and calcium-selective membranes which are prepared with widely used ionophores and four kinds of polymer matrices [poly(vinyl chloride) (PVC), polyurethane (PU), PVC/PU blend, and silicone rubber (SR)]. It was found that the PVC-based membranes, which provide the best performance among all other matrix-based membranes in the absence of nonionic surfactants, exhibited larger change in their potentiometric properties when nonionic surfactants are added to the sample solution. On the other hand, the sodium-selective SR-based membrane with calix[4]arene, potassium-selective PVC/PU- or SR-based membrane with valinomycin, and the calcium-selective SR-based membrane with ETH 1001 provide almost identical analytical performance in the presence and absence of Tween 20 or Tween 80 surfactants. The origin of nonionic surfactants effect was also investigated by interpreting the experimental results obtained with various matrices and ionophores. The results suggest that the nonionic surfactant extracted into the membrane phase unselectively form complexes with the primary and interfering ions, resulting in increased background potential and lower binding ability for the ionophore. Such effects should result in deteriorated detection limits, reduced response slopes and lower selectivity for the primary ions.

A novel fluorimetric method has been developed for the determination of microgram quantities of bovine serum albumin (BSA) based on its enhancement effect of Nile Blue fluorescence at 670 nm, caused by binding of Nile Blue to BSA to produce a stable water soluble complex. The binding constant of micromole Nile Blue-BSA complex was estimated by Scatchard plot method. Under the optimal conditions, the increased fluorescence intensity was linearly related to BSA concentration in the range of 0.5-12.0 ㎍/mL. The detection limit was 0.2 ㎍/mL, and the relative standard deviation of six replicate measurements was 1.4% for 10.0 ㎍/mL BSA. There was little interference from amino acids, sugars and most of metal ions.

TiO₂nanoparticles were synthesized using the metallorganic chemical vapor deposition process. Particles with and without metal ion dopants were obtained. X-ray photoelectron and energy dispersive X-ray spectroscopic measurements confirmed the stoichiometry of the TiO₂nanoparticles. X-ray diffraction patterns showed a polycrystalline anatase structure of TiO₂. Transmission electron microscopy revealed that these particles are of nanoscale dimensions. Exact particle size and size distribution analyses were carried out by dynamic light scattering. The average particle size was determined to be 22 nm. The nanosize particles provided large surface area for photocatalysis and a large number of free surface-charge carriers, which are crucial for the enhancement of photocatalytic activity. To improve the photocatalytic activity, metal ions, including transition metal ions $(Pd^{2+},\;Pt^{4+},\;Fe^{3+})$ and lanthanide ion $(Nd^{3+})$ were added to pure TiO₂nanoparticles. The effects of dopants on photocatalytic kinetics were investigated by the degradation of 2-chlorophenol under an ultraviolet light source. The results showed that the TiO₂nanoparticles with the metal ion dopants have higher photocatalytic activity than undoped TiO₂. The $Nd^{3+}$ ion of these dopant metal ions showed the highest catalytic activity. The difference in the photocatalytic activity with different dopants is related to the different ionic radii of the dopants.

This work is focused on analyzing ion-pair interactions and showing the effect of solvent induced inter-atomic attractions in various dielectric environments. To estimate the stability of ion-pairs, SCI-PCM ab initio MO calculations were carried out. We show that the solvent-induced attraction or ‘cavitation' energy of the ion-pair interactions in solution that arises mainly from the stabilization of the water molecules by the generation of an electrostatic field. In fact, even the strong electrostatic interaction characteristic of ion-pair interactions in the gas phase cannot overcome the destabilization or reorganization of the water molecules around solute cavities that arise from cancellation of the electrostatic field. The solvent environment, possibly supplemented by some specific solvent molecules, may help place the solute molecule in a cavity whose surroundings are characterized by an infinite polarizable dielectric medium. This behavior suggests that hydrophobic residues at a protein surface could easily contact the side chains of other nearby residues through the solvent environment, instead of by direct intra-molecular interactions.

The reactions of $[Pt(dppf)Cl_2]$ with thiophenol (PhSH), 1-propanethiol (n-PrSH), and 1,3-propanedithiol $(HSCH_2CH_2CH_2SH)$ gave the corresponding Pt-dppf-di(thiolato) compounds, $[Pt(dppf)(SPh)_2]\;(1),\;[Pt(dppf)(S-n-Pr)_2]\;(2),\;and [Pt(dppf)(SCH_2CH_2CH_2S)]\;(3)$, respectively. All products are monomeric and 4-coordinate square-planar compounds and were structurally characterized by X-ray diffraction. Electrochemical measurements (cyclovoltammograms) revealed that the oxidation potential of the dppf ligand appears to depend on the type of the group on the thiolato ligand.

The kinetic and chemical mechanisms of AChE-catalyzed hydrolysis of short-chain thiocholine esters are relatively well documented. Up to propanoylthiocholine (PrTCh) the chemical mechanism is general acid-base catalysis by the active site catalytic triad. The chemical mechanism for the enzyme-catalyzed butyrylthiocholine(BuTCh) hydrolysis shifts to a parallel mechanism in which general base catalysis by E199 of direct water attack to the carbonyl carbon of the substrate. [Selwood, T., et al. J. Am. Chem. Soc. 1993, 115, 10477- 10482] The long chain thiocholine esters such as hexanoylthiocholine (HexTCh), heptanoylthiocholine (HepTCh), and octanoylthiocholine (OcTCh) are hydrolyzed by electric eel acetylcholinesterase (AChE). The kinetic parameters are determined to show that these compounds have a lower Michaelis constant than BuTCh and the pH-rate profile showed that the mechanism is similar to that of BuTCh hydrolysis. The solvent isotope effect and proton inventory of AChE-catalyzed hydrolysis of HexTCh showed that one proton transfer is involved in the transition state of the acylation stage. The relationship between the dipole moment and the Michaelis constant of the long chain thiocholine esters showed that the dipole moment is the most important factor for the binding of a substrate to the enzyme active site.

The heterogeneous bioluminescence immunoassay for digoxin was developed using photoprotein, native aequorin as a label and the site-directed immobilization technique based on avidin/biotin interaction. Aequorin is a bioluminescence protein, originally isolated from the jellyfish Aequoria Victoria and an attractive label in analytical applications because of sensitive detection due to virtually no background bioluminescent signal. Digoxin is a cardioactive drug, and its therapeutic level in serum is at low concentration with very narrow therapeutic index. The aequorin-digoxigenin conjugates were synthesized by the N-hydroxysuccinimide ester method and characterized in terms of bioluminescent residual activity. The resulting dose-response curve shows that the detection limit is $1.0\;{\times}\;10^{-10}\;M$ and a dynamic range is three orders of magnitude, which was obtained by $1.0\;{times}\;10^{-10}\;M$ conjugate and 0.9 μg/mL anti-digoxin antibody. Three structurally similar molecules to digoxin were examined for their cross-reactivity. None of these three compounds showed any crossreactivity with digoxin antibody employed in this study. Standard amounts of digoxin corresponding to the therapeutic range were spiked into the each serum solution. Study of the serum matrix effect indicated that correlation coefficient shows good agreement between luminescence light intensity between in buffer and in serum.

The structures and complexation energies of penta-O-alkylated 1b and penta-O-tert-butyl ester 1e of p-tert-butylcalix[5]arene and their simplified structures (2b and 2e) toward a series of alkyl ammonium guests have been calculated by a semi-empirical AM1 method. For AM1 calculations, complexation efficiencies of the simplified host 2e are very similar to the values of host 1e. The complexes of simplified host 2e with alkyl ammonium ions also have been optimized by ab initio HF/6-31G method. The calculated complexation efficiencies for 2e by ab initio method have been found to be bigger in magnitude than the values obtained by AM1 calculations for linear alkyl ammonium guests. Calculation results show that all of the calix[5]aryl derivatives investigated in this study have much better complexation ability toward ammonium cation without alkyl group compared with other alkyl ammonium guests. Ab initio calculations also well duplicate the molecular discriminating behaviors of calix[5]arene derivative 2e between butyl ammonium ions: $n-BuNH_3^+\;>\;iso-BuNH_3^+\;>\;sec-BuNH_3^+\;>\;tert-BuNH_3^+$.

Direct analysis of microbes such as either gram-positive or gram-negative bacteria without cell lysis was investigated using capillary electrophoresis. Bacteria cells were directly introduced into the microbore fusedsilica capillary, then separated under high electric field in less than 15 min. It was found that a proper dispersion of bacteria cells was important for reproducible results. Migration behavior of bacteria at different storage condition was investigated and many unexpected peaks were observed from bacteria stored at room temperature due to the distortion of cells. This phenomenon was attributed to the change of size and shape of the same bacterium and confirmed by the scanning electron microscopic images.

Reverse-Water-Gas-Shift reaction (RWGSR) was carried out over the ZnO, $Al_2O_3,\;and\;ZnO/Al_2O_3$ catalysts at the temperature range from 400 to 700 ℃. The ZnO showed good specific reaction activity but this catalyst was deactivated. All the catalysts except the $ZnO/Al_2O_3$ catalyst (850 ℃) showed low stability for the RWGSR and was deactivated at the reaction temperature of 600 ℃. The $ZnO/Al_2O_3$ catalyst calcined at 850 ℃ was stable during 210 hrs under the reaction conditions of 600 ℃ and 150,000 GHSV, showing CO selectivity of 100% even at the pressure of 5 atm. The high stability of the $ZnO/Al_2O_3$ catalyst (850 ℃) was attributed to the prevention of ZnO reduction by the formation of $ZnAl_2O_4$ spinel structure. The spinel structure of $ZnAl_2O_4$ phase in the $ZnO/Al_2O_3$ catalyst calcined at 850 ℃ was confirmed by XRD and electron diffraction.

Kinetic studies of the reaction of O-methyl-S-phenylthiocarbonates with benzylamines in methanol at 45.0 ℃ have been carried out. The reaction proceeds by a stepwise mechanism in which the rate-determining step is the breakdown of the zwitterionic tetrahedral intermediate, $T^{\pm}$, with a hydrogen-bonded four-center type transition state (TS). These mechanistic conclusions are drawn based on (ⅰ) the large magnitude of ${\rho}_X\;and\;{\rho}_Z$, (ⅱ) the normal kinetic isotope effects $(k_H/k_D\;>\;1.0)$ involving deuterated benzylamine nucleophiles, (ⅲ) the positive sign of ${\rho}_{XZ}$ and the larger magnitude of ${\rho}_{XZ}$ than that for normal $S_N2$ processes, and lastly (ⅳ) adherence to the reactivity-selectivity principle (RSP) in all cases.

Enantioselectivity of the propranolol on β-cyclodextrin was simulated by molecular modeling. Monte Carlo (MC) docking and molecular dynamics (MD) simulations were applied to investigate the molecular mechanism of enantioselective difference of both enantiomeric complexes. An energetic analysis of MC docking simulations coupled to the MD simulations successfully explains the experimental elution order of propranolol enantiomers. Molecular dynamics simulations indicate that average energy difference between the enantiomeric complexes, frequently used as a measure of chiral recognition, depends on the length of the simulation time. We found that, only in case of much longer MD simulations, noticeable chiral separation was observed.

A liquid-liquid extraction followed by evaporative concentration method was used to determine the concentration of normal, or straight chain, saturated hydrocarbons (NSH) $(C_{10}\;to\;C_{24})$ and polycyclic aromatic hydrocarbons (PAH) here defined as: fluorene, anthracene, pyrene, chrysene and perylene, in the Buriganga River water of Bangladesh. Samples were collected from 5 and 25 cm depth of water at the southern, middle and northern parts of the river at Postogolla, Sadarghat and Sowarighat stations. Hydrocarbons were extracted from 450 mL of water into 75 mL n-hexane and then concentrated into 1 or 2 mL solution by evaporation. These solutions were analyzed by gas chromatography. The highest and lowest concentrations were determined as $257\;{\mu}gL^{-1}\;for\;C_{13}\;and \;0.24\;{\mu}g\;L^{-1}\;for\;C_{22}$ at 5 ㎝ depth of water, at the northern part of the Sowarighat and southern part of the Postogolla, respectively. This method could allow the analysis of water for $C_{22}$ as low as $0.24\;{\mu}g\;L^{-1}$.