• Bulletin of the Korean Chemical Society
• /
• v.19 no.10
• /
• pp.1073-1079
• /
• 1998

The potential energy surface (PES) of the non-identical SN2 reactions, F- + CH3Cl → FCH3 + Cl and (H2O)F + CH3Cl → FCH3 + Cl-(H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F- + CH3Cl → FCH3 + Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

• Journal of the Korean Chemical Society
• /
• v.60 no.6
• /
• pp.410-414
• /
• 2016

The anharmonic frequency of a local OH stretching mode of a water monomer and dimer was calculated using various levels of density functional theory. The quantum chemical potential energy curves as a function of the OH bond distance were calculated, and they were fitted with the Morse potential function to analytically obtain the fundamental transition frequency. By comparing those values with the frequencies similarly calculated using an ab initio quantum chemical method, the coupled cluster theory including both single and double excitations with the perturbative inclusion of triple excitation in the complete basis limit, the accuracy of various density functional methods in the calculation of anharmonic vibration frequency of water molecules was assessed. For a water monomer, X3LYP and B3LYP methods give the best accuracy, whereas for a water dimer, B972, LCBLYP, ${\omega}B97X$, ${\omega}B97$ methods show the best performance.

• Journal of Intelligence and Information Systems
• /
• v.10 no.2
• /
• pp.53-63
• /
• 2004

Recurrent-Cascade-Correlation(RCC) is a supervised teaming algorithm that automatically determines the size and topology of the network. RCC adds new hidden neurons one by one and creates a multi-layer structure in which each hidden layer has only one neuron. By second order RCC, new hidden neurons are added to only one hidden layer. These created neurons are not connected to each other. We present a generalization of the RCC Architecture by combining the standard RCC Architecture and the second order RCC Architecture. Whenever a hidden neuron has to be added, the new RCC teaming algorithm automatically determines whether the network topology grows vertically or horizontally. This new algorithm using sigmoid, tanh and new activation functions was tested with the morse-benchmark-problem. Therefore we recognized that the number of hidden neurons was decreased by the experiments of the RCC network generalization which used the activation functions.

• Journal of the Semiconductor & Display Technology
• /
• v.12 no.1
• /
• pp.61-65
• /
• 2013

We investigated the wearable dynamics of diamond spherical abrasive during the substrate surface polishing under the pad compression via classical molecular dynamics modeling. We performed three-dimensional molecular dynamics simulations using the Morse potential functions for the copper substrate and the Tersoff potential function for the diamond abrasive. The pad hardness had a big impact on the wearable dynamics of the abrasive. The moving speed of the abrasive decreased with increasing hardness of the pad. As the hardness decreased, the abrasive was indented into the pad and then the sliding motion of the abrasive was increased. So the pad hardness was greatly influenced on the slide-to-roll ratio as well as the wearable rate.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
• /
• v.25 no.7
• /
• pp.569-573
• /
• 2012

We investigated the speed change of the diamond spherical abrasive during the substrate surface polishing under the pad compression by using classical molecular dynamics modeling. We performed three-dimensional molecular dynamics simulations using the Morse potential functions for the copper substrate and the Tersoff potential function for the diamond abrasive. As the compressive pressure increased, the indented depth of the diamond abrasive increased and then, the speed of the diamond abrasive along the direction of the pad moving was decreased. Molecular simulation result such as the abrasive speed decreasing due to the pad pressure increasing gave important information for the chemical mechanical polishing including the mechanical removal rate with both the pad speed and the pad compressive pressure.

• The Journal of the Institute of Internet, Broadcasting and Communication
• /
• v.18 no.1
• /
• pp.223-229
• /
• 2018

This paper proposes a robust technique of image segmentation, which can be obtained if the topological persistence of each connected component is used as the feature vector for the graph-based image segmentation. The topological persistence of the components, which are obtained from the super-level set of the image, is computed from the morse function which is associated with the gray-level or color value of each pixel of the image. The procedure for the components to be born and be merged with the other components is presented in terms of zero-dimensional homology group. Extensive experiments are conducted with a variety of images to show the more correct image segmentation can be obtained by merging the components of small persistence into the adjacent components of large persistence.

• The Journal of Korean Academy of Prosthodontics
• /
• v.44 no.2
• /
• pp.197-206
• /
• 2006

Statement of problem: One of common problems associated with single teeth dental implant prosthetic is the loosening of screws that retain the implants. Purpose: The maintenance of screw joint stability is considered a function of the preload achieved in the screw when the suggested initial tightening torque is applied. The purpose of this study was to investigate acquired preload after initial clamping torque for estimating screw joint stability. Material and methods: A comparative study on the effect of initial clamping of two types of implant systems with different connections was conducted Three dimensional non-linear finite element analysis is adopted to compare the characteristics of screw preloads and stress distributions between two different types of implant systems composed with abutment, screw, and fixture under the same loading and boundary conditions. Results: 1. When the initial clamping torque of 32Ncm was applied to the implant systems, all types of implants generated the maximum effective stress at the first helix region of screw. 2. Morse taper connection types of implants generate lower stress distributions compared to those by butt joint connection types or implants due to large contact surface between abutment and fixture. 3. The internal types of implant systems with friction grip type implant systems have higher resistance to screw loosening than that of the external types of implant systems since the internal types of implant systems generated larger preload than that generated by the external types for the same tightening moments.

• Journal of Dental Rehabilitation and Applied Science
• /
• v.36 no.2
• /
• pp.95-103
• /
• 2020

Purpose: The purpose of this study was to compare the axial displacement of the hexagonal and conical abutment in internal conical connection implant after screw tightening and cyclic loading. Materials and Methods: Internal conical connection implants were divided into two groups (n = 10): group HEX, hexagonal abutment; and group CON, conical 2-piece abutments. The axial displacement and removal torque values were measured after 30 Ncm torque tightening and 250N loading test of 100,000 cycles. The Student t test with 5% significance level was used to evaluate the data. Results: HEX group demonstrated significantly higher axial displacement values after 30 Ncm tightening in comparison to the CON group (P < 0.05). No significant difference was found in axial displacement after cyclic loading (P = 0.052). Removal torque loss before and after the cyclic loading both revealed no significant difference between groups (P = 0.057 and P = 0.138). Removal torque value decreased after cyclic loading in both groups (P < 0.05). Conclusion: Overall, both abutment with or without hexagon index presented similar biomechanical performance except HEX group demonstrated significantly more axial displacement after applying tightening torque.

• Journal of Dental Rehabilitation and Applied Science
• /
• v.21 no.1
• /
• pp.1-14
• /
• 2005

The purpose of this study was to assess the loading distributing characteristics of implant prosthesis of internal connection system(ITI system) according to position and direction of load, under vertical and inclined loading using finite element analysis (FEA). The finite element model of a synOcta implant and a solid abutment with $8^{\circ}$ internal conical joint used by the ITI implant was constructed. The gold crown for mandibular first molar was made on solid abutment. Each three-dimensional finite element model was created with the physical properties of the implant and surrounding bone. This study simulated loads of 200N at the central fossa in a vertical direction (loading condition A), 200N at the outside point of the central fossa with resin filling into screw hole in a vertical direction (loading condition B), 200N at the centric cusp in a $15^{\circ}$ inward oblique direction (loading condition C), 200N at the in a $30^{\circ}$ inward oblique direction (loading condition D) or 200N at the centric cusp in a $30^{\circ}$ outward oblique direction (loading condition E) individually. Von Mises stresses were recorded and compared in the supporting bone, fixture, and abutment. The following results have been made based on this study: 1. Stresses were concentrated mainly at the ridge crest around implant under both vertical and oblique loading but stresses in the cancellous bone were low under both vertical and oblique loading. 2. Bending moments resulting from non-axial loading of dental implants caused stress concentrations on cortical bone. The magnitude of the stress was greater with the oblique loading than with the vertical loading. 3. An offset of the vertical occlusal force in the buccolingual direction relative to the implant axis gave rise to increased bending of the implant. So, the relative positions of the resultant line of force from occlusal contact and the center of rotation seems to be more important. 4. In this internal conical joint, vertical and oblique loads were resisted mainly by the implant-abutment joint at the screw level and by the implant collar. Conclusively, It seems to be more important that how long the distance is from center of rotation of the implant itself to the resultant line of force from occlusal contact (leverage). In a morse taper implant, vertical and oblique loads are resisted mainly by the implant-abutment joint at the screw level and by the implant collar. This type of implant-abutment connection can also distribute forces deeper within the implant and shield the retention screw from excessive loading. Lateral forces are transmitted directly to the walls of the implant and the implant abutment mating bevels, providing greater resistance to interface opening.

• Journal of Dental Rehabilitation and Applied Science
• /
• v.18 no.2
• /
• pp.81-91
• /
• 2002

Dental implant systems have shown many post-surgical problems and One of the most frequent problem is screw loosening. To reduce screw loosening, a number of methods have been tried and recently fundamental modification of fixture-abutment connection structure was developed and used the most frequently. Former implant system structure, such as Br${\aa}$nemark, had external hex with the height of 0.7 mm and later, fixture with external hex of 1.0 mm height and internal hex structure were developed. In addition, the method of morse taper application was introduced to reduce screw loosening. In this study, the level of screw loosening of each implant systems was compared based on the vibration loosening measurement of abutment screw of each implant systems. Analysis of measured value was performed using 3 kinds of methods, (i) Percentage of average of initial 3 times loosening-torque value(initial loosening value) to tightening-torque of 30 Ncm, (ii) Percentage of loosening-torque value after 200 N strength loaded(experimental value) to initial loosening value and (iii) Percentage of experimental value to 30 Ncm of tightening-torque. Each result of analyses shows the value of initial loosening, loosening by repetitive load and final loosening level. The results of this study were as follows. (1) Percentage of initial loosening value to tightening-torque was increased in order of 0.7 mm external hex, 1.0 mm external hex, internal hex and internal taper and all values between each groups showed statistical significance (p<0.05). (2) Percentage of experimental value to initial loosening value was increased in order of internal hex, 0.7 mm external hex, 1.0 mm external hex and internal taper. Value of internal taper showed significant difference with that of 0.7 mm external hex and internal hex (p<0.05). (3) Percentage of experimental value to tightening torque was increased in order of 0.7 mm external hex, 1.0 mm external hex, internal hex and internal taper. Values of all groups showed statistical significance (p<0.05) except between the groups of 1.0 mm external hex and internal hex. Based on those results, there was no significant difference of loosening-torque by repetitive loading except internal taper. It is supposed that implant system with high resistant capability against initial loosening could be recommended for clinical use. In addition, in case of single implant restoration, 1.0 mm external hex or internal hex could be recommended rather than 0.7 mm external hex, and the use of internal taper would be the most useful way to reduce screw loosening.