CarbonX 0.2.1

Process Design Tool for Gas-Phase Synthesis of Metallic Nanoparticles, Carbon Nanotubes, and Graphene Layers

CarbonX

CarbonX is an object-oriented Python package for simulating floating-catalyst chemical vapor deposition (FCCVD) reactors and predicting the gas-phase synthesis of metallic nanoparticles, carbon nanotubes, and graphene.

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OVERVIEW

Carbon nanotubes (CNTs) exhibit exceptional electrical, optical, and mechanical properties, making them key materials for applications in energy storage, sensing, and advanced composites.

CarbonX provides a modular and extensible simulation framework to model CNT growth by capturing the interactions between chemical kinetics, catalyst evolution, and particle dynamics.

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KEY FEATURES

• Object-oriented design
• Fully coupled multiphysics simulation
• Modular and extensible architecture
• Supports CNTs, graphene, amorphous carbon, and metal nanoparticles (e.g., Fe, Ni, Co)
• Time- and space-resolved simulations
• Integrated machine learning module for process optimization

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ARCHITECTURE

Chemical Kinetics Models gas-phase reactions.

Surface Kinetics Handles catalyst activation, deactivation, and hydrogenation.

Particle Dynamics Simulates nanoparticle inception, growth, coagulation, and sintering.

CNT Dynamics Predicts CNT length, diameter, and wall number.

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MACHINE LEARNING MODULE

Analyzes parametric maps to identify optimal synthesis conditions such as temperature, pressure, and catalyst concentration.

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EXTENSIBILITY

Users can integrate custom:

• Gas-phase mechanisms
• Surface kinetics models
• Particle or CNT growth models

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CONTACT

Hossein Rahbar Email: [e-mail]