Material Science & Life Science Research

Multi-Scale Material
Modeling and Simulation

material property development and characterisation

from atomic-nano-micro-macro scale

~1nm ~10nm ~100nm ~mm/m ~mm/m

CGMD
COARSE GRAINED
FAMD MOLECULAR DYNAMICS
QUANTUM
FULLY ATOMISTIC & MICRO FEA MACRO FEA
MECHANICS MOLECULAR DYNAMICS DPD
DISSIPATIVE
PARTICLE DYNAMICS

Quantum Mechanics Full Atomistic Coarse Grained Continuum Mechanics Continuum Mechanics
Density Functional Theory Molecular Dynamics Molecular Dynamics & RVE Modeling FEM Analysis
Molecular Orbit Method Dissipative Particle Multiscale Material
Dynamics Evaluation
 Atomistic Simulation
Advanced Platform (ASAP)

ASAP (Atomistic Simulation Advanced Platform) is a platform for materials modelling using ab initio methods.
Fermi energy
Density Of States (DOS)
Reaction path calculations
Partial Density of States (PDOS)
Visualisation of the reaction path
Electronics Band structure visualisation Chemical
Transition states search
Properties Edit band path Reactions
Reaction and activation energies
Single-particle energies: HOMO, LUMO
Vibration frequencies at the transition state
Projected molecular orbitals visualisation (LDOS)
Cube files creation for visualisation

Density of vibrational modes

Equation of state
Thermodynamics Zero-Point Energy correction (ZPE)
properties Equilibrium volume Phonons and
vibrations
Phonon band structure and density of states
Bulk modulus
Edit band path
3D Visualisation of molecular vibrations
ANALYSIS TOOLS
Energy series
AND FEATURES Kinetic energy
Geometry Potential energy
Visualisation of final optimised geometry
evolution Pressure
Visualisation of geometry optimisation steps Analysis of Temperature
MD results
as time series
Total energy
Radial Distribution Function (RDF)
Visualisation of MD structure evolution
during the Molecular Dynamics run.
Molecular
NVE and NPT (ASE)
Dynamics
(MD) algorithms NVE, NVT, NPT (SIESTA, v22.04)

Chemical Ferroelectric Who can use ASAP ?

Reaction barrier Polarization profile
Scientists/ faculties working in the
Chemical selectivity Hysteresis curve
research areas of
Reaction rate
Reaction conversion - Batteries
- Adhesive
Surface science Nanoparticle - Thin film
- Catalytic materials
STM spectroscopy Nanoparticle growth:
Epitaxial growth Shape, size and composition - STM spectroscopy
Absorption Energy Size-dependent properties - Ferroelectric materials
ASAP-SIESTA Interaction substrate/molecule - Photovoltaic
Surface coverage - Decorative coating
APPLICATIONS
Dissociation energy - Functional coating:
(Antireflection coating…)
Catalysis - Membranes and filters
- Semiconductors
Complete characterization of - Etc…
a catalytic process
Prediction of new catalysts

Coating
Potential Energy Surface (PES)
Diffusivity
Diffusion coefficient
from molecular characteristics
to material properties Integrated Platform for Material
Science and Life Science Research
J-OCTA is a multi-scale simulation so ware that predicts properties
from the atomistic to the micrometer scale for research and
development of a wide range of high-performance materials such
as resins, rubbers, nano-composites, thin films, inks, batteries, and
in the life science field such as drug discovery and pharmaceutical
formulation.

It can be used as a knowledge discovery tool to understand the

mechanisms of complex phenomena that could not be understood
by experiments alone, and as a data generation tool for informatics.

It is also possible to link simulators of different scales on a common

platform and combine data science functions to support
cutting-edge research and development.

GENESIS Modeler Coarse Grained Molecular Process Simulation (particulate

for Life Science Dynamics dispersion systems, droplets, coatings)

Simulate atomic (nano scale) level to macro-scale Seamlessly Integrated

J-OCTA + LSDYNA

nano/micro fillers stl CAD –

of composites
LS-DYNA

Highly packed fillers

LS-DYNA LS-DYNA
Multiscale Material Modeling
and Characterisation
Virtual testing of composite materials and property evaluation
from concept to reality using Multiscale.sim CAE Analysis

Typical Material Properties Developed What Multiscale.Sim can do

Multiscale.Sim can evaluate macroscopic anisotropic
Linear material constants for wide variety of composites. It can
evaluate non-linear material behaviour as well as linear
Elastic Analysis - Elastic modulus, Poisson's ratio, Shear elastic
ones. Typically, all the features are included in one
modulus, Linear expansion coefficient, Density.
license while many templates are being provided to
Heat Transfer Analysis - Thermal conductivity, Specific heat.
create the microstructure in a simplified manner.
Penetration Analysis - Permeability for Darcy's law.
Electric Current Analysis - Electrical resistivity. Multiscale.Sim is developed for the Ansys Workbench™
Electric Field Analysis - Specific permittivity. environment. It also allows you to directly import
Magnetic Field Analysis - Specific magnetic permeability. materials data from several other popular CAE so ware.

Non-Linear What is Multiscale Analysis?

Homogenization Analysis (numerical material test)
The multi-scale analysis literally combines the behavior or properties of both structural material with
- Elasto-plasticity, Creep, Hyper-elastic, Viscoelastic,
different scales. To put into a few words, there are various methods of approach and one of the
Piezo-electric, Damage.
techniques such as the homogenization method has been well established method. For example,
Homogenization Analysis (physical properties identified)
composite materials that are used for various products in recent years consist of multiple, different
- Elasto-plasticity, Creep, Hyper-elastic, Viscoelastic.
materials. Presuming that the characteristics of the composite material can be homogenized, one
Localization -
could predict the behavior of the overall product. As a result, ideal material design is possible.
- Geometric non-linear, Non-linear material (Elasto-plasticity,
Creep, Hyper-elastic, Viscoelastic).

Simune Atomistics, Spain

ask for demo, discussion, trial www.simuneatomistics.com

Material Research Kit nls@dhioresearch.com | +91 9591994642

www.dhioresearch.com | +91 80 49539628
JSOL Corporation, Japan
www.j-octa.com
Cybernet Systems Co Ltd, Japan
https://www.cybernet.co.jp/ansys/
product/lineup/multiscale/en/
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