Structure and mobility of cyclohexane as a solvent for trans-polyisoprene
Literature Information
Solutions of trans–polyisoprene in cyclohexane are investigated in atomistic detail at different compositions at two different temperatures. We investigate the influence of polymer concentration on the dynamics of the solvent molecules and the structure of the solvation shell. The double bonds along the polymer backbone are preferentially approached by the solvent molecules. The mobility of cyclohexane molecules decreases with increasing polymer concentration in ambient conditions. The reorientation of molecules becomes more anisotropic with concentration as the polymer hinders the reorientation of the molecular plane. At elevated temperatures the influence of the polymer is weaker and the reorientation of the solvent is more isotropic. Additionally, a fast and efficient way to set up atomistic simulations is shown in detail in which the initial simulations increase in length and in the simulation time-step. The excess energy from initial overlaps is removed by resetting the velocities at regular intervals.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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