Five molecular models for trimethylamine N-oxide (TMAO) to be used in conjunction with compatible models for liquid water are evaluated by comparison of molecular dynamics (MD) simulation results to experimental data as functions of TMAO molality. The experimental data comprise thermodynamic properties (density, apparent molar volume, and partial molar volume at infinite dilution), transport properties (self-diffusion and shear viscosity), structural properties (radial distribution functions and degree of hydrogen bonding), and dielectric properties (dielectric spectra and static permittivity). The thermodynamic and transport properties turned out to be useful in TMAO model discrimination while the influence of the water model and the TMAO–water interaction are effectively probed through the calculation of dielectric spectra.

中文翻译：

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基于TMAO水溶液的热物理性质验证三甲胺-N-氧化物（TMAO）力场

通过比较分子动力学（MD）模拟结果与实验数据作为TMAO摩尔浓度的函数，评估了五种三甲胺N-氧化物（TMAO）的分子模型与液态水的兼容模型一起使用。实验数据包括热力学性质（密度，表观摩尔体积和无限稀释下的部分摩尔体积），传输性质（自扩散和剪切粘度），结构性质（径向分布函数和氢键度）和介电性质（介电谱和静态介电常数）。事实证明，热力学和输运性质可用于TMAO模型判别，而水模型和TMAO-水相互作用的影响可通过计算介电谱来有效探究。