Investigating Nuclear Quantum Effects in Nicotine and Deuterated Nicotine via Neutron Compton Scattering

Nuclear quantum effects (NQEs), including zero-point motion and quantum delocalization, strongly influence the structural and dynamical properties of hydrogen-containing molecules. Nicotine offers an ideal framework for probing these effects due to its complex hydrogen-bonding network and biological relevance. This study aims to directly quantify NQEs in nicotine and its deuterated analogue using Neutron Compton Scattering (NCS) on the VESUVIO spectrometer. NCS provides direct access to nuclear momentum distributions and quantum kinetic energies, enabling separation of isotope-dependent quantum behaviours. Measurements will be performed across the liquid-supercooled-solid phase transition , allowing resolution of quantum dynamical changes accompanying glass formation and crystallization. Complementary total neutron cross-section data will monitor phase evolution, and vibrational insights from TOSCA inelastic neutron spectrometer will support NCS results.

核量子效应（Nuclear quantum effects, NQEs），包括零点运动（zero-point motion）与量子离域（quantum delocalization），会对含氢分子的结构与动力学性质产生显著影响。尼古丁因其复杂的氢键网络与生物学相关性，成为探究此类效应的理想研究体系。本研究旨在通过VESUVIO光谱仪上的中子康普顿散射（Neutron Compton Scattering, NCS）技术，直接定量分析尼古丁及其氘代类似物中的核量子效应。中子康普顿散射可直接获取核动量分布与量子动能，从而实现同位素依赖的量子行为的分离表征。实验将覆盖液-过冷态-固相变区间，以解析玻璃化形成与结晶过程中伴随的量子动力学变化。配套的中子总截面数据将用于监测相演化过程，而来自TOSCA非弹性中子光谱仪的振动分析结果将辅助验证中子康普顿散射的实验结论。