The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …

Polymer networks are complex systems consisting of molecular components. Whereas the
properties of the individual components are typically well understood by most chemists …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

The global plastics problem is a trifecta, greatly affecting environment, energy and climate,,–.
Many innovative closed/open-loop plastics recycling or upcycling strategies have been …

The CCCTC-binding factor (CTCF) works together with the cohesin complex to drive the
formation of chromatin loops and topologically associating domains, but its role in gene …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

The addition of nanoparticles (NPs) to a polymer matrix, forming a polymer nanocomposite
(PNC), is known to alter the microscopic dynamic processes of both species which leads to …

The mechanical properties of covalent polymer networks often arise from the permanent end-
linking or cross-linking of polymer strands, and molecular linkers that break more easily …

Over the last few years, coarse-grained molecular dynamics has emerged as a way to model
large and complex systems in an efficient and inexpensive manner due to its lowered …

Much of chemistry is concerned with the study of reactions and processes in solution, that is,
where liquids are used as solvents. 2, 3 The solvent is the (excess) liquid phase in which …