2026-10-12T15:37:25Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33749259 2026-09-14T16:10:00Z category_1 category_915 category_7 category_12 category_15 category_16 category_21 category_24 category_873 category_39 category_931 category_811 category_69 portal_63 item_type_2 month_year_09_2026

Nonlinear Freezing of Vibrational Polariton Transport via Mesoscale Simulations Xinwei Ji (15427301) Tao E. Li (5810465) Biophysics Physical Sciences not elsewhere classified Medicine Cell Biology Neuroscience Physiology Biotechnology Evolutionary Biology Chemical Sciences not elsewhere classified Ecology Information Systems not elsewhere classified Mathematical Sciences not elsewhere classified Inorganic Chemistry vanishing group velocities thus funneling population significant molecular excitations plane translation symmetry numerically simulated via linear response regime exploring novel mechanisms atomistic simulations reveal known polariton ballistic dimensional grid coupled vibrational polariton transport nonlinear freezing mechanism nonlinear freezing vibrational polaritons upper polariton polariton density mechanism originates dimensional real strong pumping specific locations space imaging localizes energy k </ induced breaking diffusive turnover cavity modes Two-dimensional real-space imaging of vibrational polariton transport in planar Fabry–Pérot microcavities is numerically simulated via the mesoscale cavity molecular dynamics approach, which self-consistently propagates ∼2×104 realistic molecular simulation cells on a two-dimensional grid coupled to the same number of cavity modes. Beyond the well-known polariton ballistic-to-diffusive turnover in the linear response regime, these atomistic simulations reveal a nonlinear freezing mechanism of vibrational polariton transport; that is, under strong pumping of the upper polariton, the initially ballistically propagating upper polariton completely freezes and localizes energy to molecules at specific locations. This mechanism originates from pump-induced breaking of the in-plane translation symmetry: significant molecular excitations at the pulse hot spot broaden the polariton density of states, thus funneling population to the <i>k</i>_∥ → 0 band edge with vanishing group velocities. Overall, our work provides numerical insights for exploring novel mechanisms of vibrational polaritons. 2026-09-14T00:00:00Z Dataset Media 10.1021/acs.nanolett.6c03367.s001 https://figshare.com/articles/media/Nonlinear_Freezing_of_Vibrational_Polariton_Transport_via_Mesoscale_Simulations/33749259 CC BY-NC 4.0