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Is it possible to predict the density of water having just its molecular structure (basically obtain 1 g/cm3 at 3.96 °C)?

Are you aware of research/textbook that dive into this topic?

Is it able to predict also the variation of the density with the temperature?

An equivalent question will be: how is it possible to estimate the average distance between two different molecules?

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  • $\begingroup$ In short: yes and no, due to quantum chemistry. $\endgroup$ – Ivan Neretin Oct 25 at 21:05
  • $\begingroup$ chemistry.stackexchange.com/questions/81756/… may help. $\endgroup$ – Jon Custer Oct 25 at 21:35
  • $\begingroup$ chemistry.stackexchange.com/questions/22024/… $\endgroup$ – Mithoron Oct 25 at 23:50
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    $\begingroup$ It's hard to put this into an answer: one can create or choose a suitable method (such as a force field) and run molecular dynamic simulations of fluids at a given, finite temperature. (All aspects of that are hard, btw.) You can look into radial distribution functions for the average distance between particles. It can be determined experimentally and is used to validate computational results. $\endgroup$ – TAR86 Oct 26 at 15:16

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