Proton accerelator and related quantum beam technology have remarkably developed in recent years. Proton accerelators accerelate a proton by almost the speed of light. The accerelated proton beam is hit on the target material like mercury, then several quantum particle beams like neutron, π-meson, and muon are produced by nucleus spallation. The neutron and muon beam are applied in life and material sciences for their higher transparable property compared to X-ray. The novel quantum beam Muon is introduced, and the relevance with the computational science for the chemical application of muon.
DFT (density functional theory) calculation was performed for various iron(III) chloride complexes, changing the geometry from octahedral to tetrahedral. Four kinds of functionals, BHandHLYP，wB97XD，CAM-B3LYP，LC-wPBE, were used with the basis set of 6-311+G(d,p) or 6-311+G(3df,2pd). Geometry optimization was carried out in water as the solvent employing PCM method. Optimized geometries of various complexes obtained by four kinds of functionals reproduced well each structure of iron(III) chloride. We discussed which isomer is energy stable between octahedral cis-[Fe(III)Cl2(H2O)4]+ and trans-[Fe(III)Cl2(H2O)4]+. Also discussed was the difference of the energy of the trigonal dipyramidal [Fe(III)Cl3(H2O)2] from the tetrahedral [Fe(III)Cl3(H2O)]. Change in stretching frequencies of coordinated water molecule to Fe(III) in various iron(III) chloride complex indicated that the frequency shifted to higher wavenumber as the decrease in the number of coordinated water in the octahedral form. The frequency again shifted to lower wavenumber in the trigonal dipyramidal and the tetrahedral form, indicating that the interaction between the coordinated water molecule and Fe(III) became stronger. The relation between the Fe(III)-H2O distance with the number of coordinated H2O also showed the result similar to the stretching frequency.
To develop robots adopting to a complicated real world, a system which mimics the hierarchical system of living matter has been developed. However, the synchronization mechanism to control all the system is realized by computation with computer. Since their algorithms are given by their designers from the outside of the systems, they cannot avoid the frame problem. To avoid it, the system needs to be controlled by computation algorithm generated from the inside of the system. Therefore, we considered the function of BZ reaction as computation, and we aimed to develop a chemical robot which shows spontaneous one directional locomotion without any algorithms applying self-oscillating gel with BZ reaction. As a result, we succeeded in endogenously making asymmetry by balancing between diffusion rate of materials contributing to the BZ reaction and shape and size of the gel, and in concretely showing that the gel actually shows one directional peristaltic motion.
Molecular modeling of the CAD system to create an STL file is scarce. Our progressing studies have added various functions, we have converted to the STL file in Blender (CAD) from the VRML format files that can be created by Winmostar, and have created a molecular orbital model in a 3D printer. Anyone can easily create a 3D model of the molecular orbital in this method. Therefore, we can expect more and more utilization of in this field.
Dissipative particle dynamics (DPD) simulation is used for research in a wide range of science fields such as biological membranes. Conventionally, in such DPD simulations, both bulk water and interfacial water were treated by the same properties. However, such an approach could not well reproduce several properties of the target system, because some experimental and theoretical researches show the properties of water molecules near interfaces are considerably different from those of bulk water molecules. Therefore, in order to solve such a problem, we propose a new approach for interfacial water. We apply this approach to the DPD simulation of lipid membrane - silica - water system. As result, we could model the adsorption of lipid membrane on silica surface.
April 03, 2017 There had been a system trouble from April 1, 2017, 13:24 to April 2, 2017, 16:07(JST) (April 1, 2017, 04:24 to April 2, 2017, 07:07(UTC)) .The service has been back to normal.We apologize for any inconvenience this may cause you.
May 18, 2016 We have released “J-STAGE BETA site”.
May 01, 2015 Please note the "spoofing mail" that pretends to be J-STAGE.