Energy change mechanisms of HMX solute molecules in pure solvents and binary solvent mixtures

Hu, Yi; Luo, Peicheng

doi:10.1016/j.molliq.2021.115898

Cited by 4 publications

(1 citation statement)

References 47 publications

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“…The crystallization process unfolds like a carefully choreographed ballet, guided by the intricate orchestration of a solvent-mediated polymorphic transformation (SMPT) that traverses three distinct forms [20] . With the addition of the anti-solvent water, the enchanting performance begins, as the platelets shaped γ form takes its place in the spotlight, gracefully succeeded by the emergence of the transient needle-shaped α form, culminating in the thermal-dynamic stable prismatic shaped β form [21] .…”

Section: Introductionmentioning

confidence: 99%

Facilitating polymorphic crystallization of HMX through ultrasound and trace additive assistance

Li,

Huang

et al. 2024

Ultrasonics Sonochemistry

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Section: Introductionmentioning

confidence: 99%

Facilitating polymorphic crystallization of HMX through ultrasound and trace additive assistance

Li,

Huang

et al. 2024

Ultrasonics Sonochemistry

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Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis

Coote

2022

Annual Reports in Computational Chemistry

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Solution structures and ultrafast vibrational energy dissipation dynamics in cyclotetramethylene tetranitramine

Yang

Shi

Dong

et al. 2022

The Journal of Chemical Physics

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Steady-state and time-resolved infrared (IR) studies of cyclotetramethylene tetranitramine (HMX) were carried out, using the asymmetric nitro stretch as probe, to investigate its solution structures and vibrational energy transfer processes in pure DMSO and in DMSO/water mixture. Linear IR spectrum in the nitro stretching mode region shows two major bands and one minor band in DMSO but changes to a two-major band mainly picture when adding water as antisolvent of HMX, suggesting a transition from well solvated and less perfect b-conformation to a less solvated and close-to-perfect b-conformation. The latter bears a similar asymmetric nitro stretch vibration profile as the b-polymorph in crystal form. DFT computations of the nitro stretching vibrations suggest HMX in DMSO may be in a NO2 group rotated b-conformation. Two-dimensional IR cross-peak intensity reveals intramolecular energy transfer between the axial and equatorial nitro groups in the β-HMX on the ps time scale, which is slightly faster in the mixed solvent case. The importance of water as an antisolvent in influencing the equilibrium solvation structure, as well as the vibrational and orientational relaxation dynamics of HMX, is discussed.

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Energy change mechanisms of HMX solute molecules in pure solvents and binary solvent mixtures

Cited by 4 publications

References 47 publications

Facilitating polymorphic crystallization of HMX through ultrasound and trace additive assistance

Facilitating polymorphic crystallization of HMX through ultrasound and trace additive assistance

Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis

Solution structures and ultrafast vibrational energy dissipation dynamics in cyclotetramethylene tetranitramine

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