:orphan: .. status publishable .. product Thermosets .. sectionauthor Dave .. SME Dave .. PR Clive .. TW Kathy .. date 2018 .. _thermbuildDTS: |medea| |thermosetbuilder| - An Advanced Tool for Building Densely-Crosslinked Polymer Models --------------------------------------------------------------------------------------------- .. admonition:: **At-a-Glance** The |medea|\ :sup:`®`\ [#TM]_ *Thermoset Builder* creates realistic models of topologically complex crosslinked polymer systems, as found in advanced aerospace and automotive composites, electronic devices, durable surface coatings, adhesives, and a variety of medical applications such as dental restoratives. *Thermoset Builder* uses a unique combination of standard minimization, dynamics, and network topology building methods [#RigbyTMS]_ . It is integrated with other tools within the |medea| |menvironment|, and is optimized for use within the |medea| |htlaunchpad| high-throughput framework. This enables maximum productivity when performing calculations on large batches of thermoset structures, as is required to obtain meaningful average properties of this class of material, which in practice can adopt a large number of energetically favorable configurations with widely varying bonding topologies (e.g. nature and degree of crosslinking). *Thermoset Builder* can be used to create models of densely crosslinked fully atomistic or mesoscale polymers, or incorporated into complex flowcharts within which crosslinking is preceded by building and equilibration of uncrosslinked material. This process is followed by calculation of properties of interest, such as mechanical properties, diffusion and/or sorption of gases or moisture. **Key Benefits** * Full integration into |medea| |mflowcharts| for batch processing, property averaging, and straightforward combination with: * |medea| |amorphousbuilder|, to create uncured starting materials * |medea| |mlammps|, for generation of dynamics trajectories * Property calculation modules, for prediction of density (shrinkage), mechanical properties, and thermal conductivity using accurate forcefields * Rigorous monitoring of material characteristics during crosslinking, including: * Evolution of network structure and gel point * Sol and gel characteristics * Bond strain * Automatic defect detection (for avoidance of unphysical ring catenations) * Accounting for induced unequal reactivity ('substitution effect') in epoxy curing * Ability to study a wide variety of combinations of resins and curing agents, with or without the presence of added solvent .. figure:: /Datasheets/images/proteus_558.png :width: 80% :align: center Performance aerospace applications employ a variety of thermosets. Inset, the |medea| Thermoset Builder monitors local internal strain of the molecular structure as the model is being constructed. :myquote:`Automated building of many hundreds of chemically \ realistic models of thermosets without having to create custom code \ or scripts is a welcome timesaver, allowing our group to focus \ on the ultimate goal of accurately predicting properties when \ searching for new high strength composite matrix materials.` .. figure:: /Datasheets/images/thermosetbuilder-1.png :align: center The builder creates models with any desired components, including the amine based curing agents shown here. Create Realistic Models of: ^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Epoxies * Polyesters (alkyds) * Cyanate esters * Epoxy-Phenol-Novolac molding compounds * Bismaleimides (BMI, polyimides) * Polyurethanes * Thermosetting acrylics * Urea/ Phenol / Melamine-Formaldehyde plastics .. add for a column break, adjust where needed .. raw:: latex \newpage Required Modules ^^^^^^^^^^^^^^^^ * |medea| |menvironment| * |medea| |thermosetbuilder| Related Modules ^^^^^^^^^^^^^^^ * |medea| |amorphousbuilder| * |medea| |mesoscalebuilder| * |medea| |mgibbs| * |medea| |mlammps| |mstdenv| * |medea| |htlaunchpad| * |medea| |htdescriptors| * |medea| |diffusion| * |medea| |surfacetension| * |medea| |thermalconductivity| * |medea| |mtfull| Find Out More ^^^^^^^^^^^^^ Learn more about how |medea| |thermosetbuilder| has been used in studies of composite materials by visiting the |appnotewixpage| page on our website, and by reading the application note: * *Effect of Resin Molecular Architecture on Epoxy Thermoset Mechanical Properties* .. [#TM] |regTMinfo| .. full author list: D. Rigby, P. W. Saxe, C. M. Freeman, and B. Leblanc .. [#RigbyTMS] D. Rigby *et al.*, "Computational Prediction of Mechanical Properties of Glassy Polymer Blends and Thermosets", in *Advanced Composites for Aerospace, Marine and Land Applications*, edited by T. Sano, T. S. Srivatsan, and M. W. Paretti (John Wiley, 2014), p. 157 .. only:: html :download: :download:`pdf `