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## mcPolymer (Monte Carlo Simulator)
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`mcPolymer/` is an independent open-source C++ kinetic Monte Carlo (kMC) simulator from TU Clausthal.
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https://gitlab.tu-clausthal.de/mcPolymer/mcpolymer
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**What it adds over the ODE models:**
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- Full chain length distribution (CLD), not just averages Mn/Mw
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- Microstructure: sequence distribution, branching (backbiting for acrylates)
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- Reversible-deactivation radical polymerization: ATRP, NMP, RAFT
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- Stochastic simulation — naturally handles statistical fluctuations
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**Role in this project:** Use mcPolymer as a **reference/validation tool**. Run the same monomer system in mcPolymer and compare Mn, Mw, PDI, and composition vs. conversion to the Tancev deterministic model. Discrepancies reveal where the ODE moment-method approximations break down.
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**Included examples relevant to this project:**
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- `examples/styrene/` — styrene bulk homopolymerization
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- `examples/mma-s-sg1/` — Nitroxide-Controlled MMA/styrene copolymerization
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- `examples/raft/` — reversible addition fragmentation chain transfer (RAFT) polymerization: cumyl dithiobenzoate mediated methyl acrylate polymerization
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- `examples/vac/` — vinyl acetate (VAc) polymerization
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- `examples/atrp/` — styrene bulk polymerization, Atom Transfer Radical Polymerization (ATRP)
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- `examples/ba/` — butyl acrylate (BA) polymerization
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- `examples/ba-ht/` — // butyl acrylate (BA) polymerization at high temperature
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- `examples/nmp/` — styrene bulk polymerization, NMP
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---
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# Summary
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Kinetic Monte Carlo (kMC) simulations provide access to detailed information on the microstructure of polymers,
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such as molar mass distributions (MMDs), branching levels and types of branches, copolymer composition,
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and conversion-time data, as long as the kinetic model contains all relevant elemental reactions.
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The open source simulator mcPolymer is based on the Monte Carlo simulation technique and published under the GNU General Public License (GPL),
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which is unique in the field of polymerization modeling. mcPolymer runs on different platforms: from workstation computers with Microsoft Windows up to compute servers running UNIX (Linux).
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Simulations with mcPolymer are based on the concept of fundamental reaction templates. Thus, mcPolymer is very versatile and applicable to very different
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types of polymerizations. mcPolymer is mainly applied to model radical polymerizations, e.g., simulations of reversible deactivation radical polymerizations,
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or simulation of acrylate polymerizations with backbiting and transfer to polymer reactions. A kMC model for acrylate radical polymerization may
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consist of more than 40 elemental reactions, which proceed in parallel, and the same number of kinetic coefficients. Since the concentrations of reactants may cover eight to
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nine decadic orders of magnitude, 10E10 to 10E11 molecules have to be accounted for. The sophisticated modular structure of mcPolymer allows for the integration of the simulator
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in complex simulation environments.
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# Build environment
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This section gives an introduction on how to build mcPolymer on a Linux system using run make command. However you can also use e.g. a Microsoft Visual Studio setup to build the software; there are no platform specific dependencies. You may also consider running a Windows subsystem for Linux setup (WSL2 e.g. 24.04.2 LTS) on a Windows Desktop.
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For building lib/libmcPolymer.a, lib/libmcPolymer.so (mcpolymer library) with "make" on Linux, you will need:
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* GCC version 7 and newer (we use some fancy C++17 features)
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On an Ubuntu system these packages are installed with this line:
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```
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> sudo apt-get install build-essential
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```
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# Build mcPolymer
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The makefile provides several build targets. The default build provides the executable.
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Further options are:
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* make debug - builds mcPolymer with debug symbols; for debugging tools such as gdb
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* make clean - removes all build artifacts
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