J-OCTA

Case study of J-OCTA for the foam material (Atomistic Model) By using Full-Atomistic Molecular Dynamics with COGNAC and VSOP, interactions between polymer and nucleating agents were evaluated. To identify the Lennard-Jones parameters, DFT calculation was performed with SIESTA. Grafted organic groups on the silica surface affect on the interaction between polymer and the silica nanoparticle. https://lnkd.in/gutfV_J4 #molecularmodeling #moleculardynamics #simulation #materialsscience #DensityFunctionalTheory #DFT

Case study of OCTA for the foam material (Coarse-Grained Model) Coarse-Grained Molecular Dynamics with COGNAC was used to simulate nanocellular foaming with nucleating agents. Nucleation, growth, and coalescence of nano foams were evaluated. https://lnkd.in/gqMVj8GC #molecularmodeling #moleculardynamics #simulation #materialsscience

COSMO method has been implemented on J-OCTA. COSMO method computes the sigma profile of the charge-distribution around a molecule based on the electronic-state computation, and can be used for predicting various physical properties. High-throughput calculations can also be used to screen materials using high-speed sigma profile calculations with machine learning models. https://lnkd.in/gDMyVMck #molecularmodeling #moleculardynamics #simulation #COSMO

[Information] Latest paper about cosmetics was published. This paper reports on the development of a technology that combines UV absorbers with polyoxyethylene/polyoxypropylene-9/2 dimethyl ether (PPDE) to significantly improve UV protection at high temperatures. This is the result of research conducted by Shiseido, one of leading cosmetics company in Japan, and being used to improve the performance of sunscreens. https://lnkd.in/g_bNxrih #journal #molecularmodeling #moleculardynamics #sunscreen #shiseido

One method for predicting the physical properties of heterogeneous materials such as composites is the Representative Volume Element (RVE) method. J-OCTA provides functions to support this RVE analysis. J-OCTA's RVE modeler can be used to create models with complex shape fillers, highly filled structures, considering the interaction between fillers. The generated structures can be used as input for the particle method solver VSOP-PS and the finite element/difference method solver MUFFIN. Detailed information: https://lnkd.in/gQ-JwHei #composites #simulation #CAE #CFD #FEM #FDM #RVE

[Event info] We will have presentation at 73rd SPSJ Symposium on Macromolecules to be held at Nigata University (Japan) on September 25 to 27.  We will give presentations on an ab-initio method for χ parameter estimation based on FMO calculations and construction of the amorphous polymer structure using reverse mapping technique. We look forward to discussing with participants! Detail:  https://lnkd.in/gwjPM5n6 #spsj #conference #macromolecule #polymer #molecularmodeling #moleculardynamics #simulation #CGMD #FAMD

A new case study on composites using the particle method was posted. A fiber oriented structure was obtained by applying shear flow to the fiber dispersion model. Then,  anisotropic thermal conductivity of the composite was evaluated. VSOP-PS, based on the particle method, was used in the both simulation. Advantage of the particle method for the thermal conductivity is that the fiber contact can be considered easily without depending on the mesh data. Detailed information: https://lnkd.in/gP4JU3C6 #composites #simulation #CAE #CFD #computationalfluiddynamics #meshfreeCFD #particlebasedCFD 

A case study about the deposition film process targeting OLEDs. Molecular Dynamics simulation was used to predict the structure of the deposited film, especially the molecular orientation in the film. The influence of molecular structure on the degree of orientation resulting from the process was evaluated. Molecular simulation can be used to evaluate the properties of devices such as OLEDs. Detail information: https://lnkd.in/gW3wDMrM #molecularmodeling #moleculardynamics #FAMD #simulation #OLED #deposition

An example of Molecular Dynamics simulation for the crosslinking reaction of epoxy resin, considering the activation energy obtained with Density Functional Theory. Cross-linked structures of epoxy resin were generated, and tensile evaluation was performed. The activation energy, obtained from ab-initio calculation, was used to determine the possibility of chemical reaction (cross linking). J-OCTA provides useful function to connect different scales. This is necessary when considering the reaction process. Detailed information: https://lnkd.in/gtFueWP9 #molecularmodeling #moleculardynamics #FAMD #simulation #reaction

A new function for lipid membrane and lipid nano particle was implemented. In this function, lipid bilayer and Lipid Nano Particle (LNP) can be easily modeled using the MARTINI force field (Coarse Grained model). Simulation-based evaluation of the structure and dynamics of lipid nanoparticle (liposome) is useful in the field of the Drug Delivery Systems (DDS) and other drug formulations. Detaild information: https://lnkd.in/gj6du5_u #molecularmodeling #moleculardynamics #CGMD #simulation #drugderivery #formulation #LNP #liposome #MARTINI