NanoTube Construct

By NovaMechanics Ltd

A web tool for the digital construction of nanotubes of single-layer materials and the calculation of their atomistic descriptors powered by Enalos Cloud Platform How NovaMechanics built an automated web tool for constructing nanotubes from diverse single-layer materials (graphene, MoS₂, silicene, and more) with energy minimization and calculation of their atomistic descriptors — enabling rational design of advanced nanomaterials. Comprehensive Nanotube Design from Single-Layer Materials Single-layer materials such as graphene, MoS₂, silicene, and boron nitride have exceptional properties for catalysis, sensing, and energy storage. Nanotubes derived from these materials inherit these properties while offering unique tubular geometries for applications in electronics and nanoscale devices. Yet computational tools for constructing and characterizing these nanotubes are severely limited. Existing tools like VMD Nanotube Plugin and Chiraltube can only handle zero-thickness materials, skip energy minimization, and cannot compute atomistic descriptors. A comprehensive solution was needed that could digitally construct nanotubes from both carbon and non-carbon single-layer materials, apply realistic energy minimization, and automatically extract descriptors to accelerate nanomaterial discovery and rational design. Select single-layer material and define unit cell Choose from 16+ predefined single-layer materials including graphene, graphane, graphynes, silicene, germanene, boron nitride, MoS₂, WS₂, and others. Visualize the 2D unit cell structure and customize rolling parameters. Unlike zero-thickness tools, NanoTube Construct supports materials with realistic atomic layers. Define rolling direction and construct nanosheet Specify chirality indexes (including negative values for full directional control) and nanosheet dimensions. Geometrically replicate the unit cell, apply periodic boundary conditions, and construct the 2D nanosheet with full control over nanotube chiral properties and dimensions. Roll nanosheet into nanotube geometry and optimize Apply energy minimization to the constructed nanotube structure, generating realistic 3D geometries. Calculate atomistic descriptors for both the nanotube and corresponding nanosheet, enabling direct comparison of stability and energy between tube and sheet configurations. Calculate 30+ atomistic descriptors Automatically compute descriptors including bond statistics, coordination numbers, energy metrics, and structural parameters. All descriptors are derived directly from the energy-minimized structures, making them suitable for machine learning model development and nanomaterial design optimization. Compare nanotube vs nanosheet stability Determine whether the nanotube or nanosheet configuration is more energetically stable, guiding rational design decisions. Export complete structural and descriptor data for use in FAIR data repositories and downstream nanoinformatics analyses. 16+ Materials Carbon & non-carbon single-layer materials fully supported Carbon & Non-Carbon Material Types Graphene, MoS₂, silicene, boron nitride, and more Chirality Full Control Support for negative chirality indexes and custom rolling directions Stability Tube vs Sheet Automated comparison of nanotube and nanosheet stability Energy Minimized Realistic Structures Geometry optimization for authentic nanotube configurations Free Web Access Freely available on the Enalos Cloud Platform