2022
DOI: 10.1021/acs.jpclett.2c02576
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Electrofreezing of Liquid Ammonia

Abstract: Here we prove that, in addition to temperature and pressure, another important thermodynamic variable permits the exploration of the phase diagram of ammonia: the electric field. By means of (path integral) ab initio molecular dynamics simulations, we predict that, upon applying intense electric fields on ammonia, the electrofreezing phenomenon occurs, leading the liquid toward a novel ferroelectric solid phase. This study proves that electric fields can generally be exploited as the access key to otherwise-un… Show more

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Cited by 14 publications
(16 citation statements)
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“…The application of external and local electric fields has been proposed, in recent years, theoretically and demonstrated experimentally, as a means for controlling chemical reactivity for a variety of reactions, ranging from bond cleavage to cycloadditions, reactions of metalloenzymes, and hydrogen peroxide production. This includes changes in the equilibrium condition of chemical reactions and enhanced effectiveness of polypeptide proteolysis in the presence of the enzyme trypsin . In addition, oriented external electric fields (OEEFs) were shown to control product specificity, selectivity, ,, and chiral discrimination. , …”
Section: Introductionmentioning
confidence: 99%
“…The application of external and local electric fields has been proposed, in recent years, theoretically and demonstrated experimentally, as a means for controlling chemical reactivity for a variety of reactions, ranging from bond cleavage to cycloadditions, reactions of metalloenzymes, and hydrogen peroxide production. This includes changes in the equilibrium condition of chemical reactions and enhanced effectiveness of polypeptide proteolysis in the presence of the enzyme trypsin . In addition, oriented external electric fields (OEEFs) were shown to control product specificity, selectivity, ,, and chiral discrimination. , …”
Section: Introductionmentioning
confidence: 99%
“…Although the application of static electric fields as intense as ∼0.3–0.5 V/Å is generally responsible for a measurable increase of the reactivity in condensed-phase molecular systems such as liquid , and solid , water, alcohols, and heterogeneous mixtures, , recent findings have shown that the reactivity of liquid ammonia is not susceptible to even stronger fields . In fact, a genuine physical response has been observed for this system, where the external field drives a structural transition from the liquid to a solid structure in a phenomenon known as electrofreezing .…”
mentioning
confidence: 99%
“…Black circles show the minimum electric field strength necessary to trigger successful dissociative events (i.e., protolysis) in ammonia aqueous solutions as a function of the molar concentration of water. In the left and right sides, the extreme cases corresponding to pure ammonia (no finite ionization threshold marked by the dotted blue asymptote) and neat water 0.30 V/Å ,,, (red circle), respectively. A fourth-order polynomial fit of the data points is shown as a guide for the eye (dashed magenta curve).…”
mentioning
confidence: 99%
“…The present results are in accord with the ability of ammonia to enhance the protolysis in the NH 3 −H 2 O mixtures, which are attributed to the enhanced local electric fields, a consequence of ammonia being a better hydrogen bond acceptor than water. 47 However, this effect is dominant only at a lower relative mole fraction of ammonia, 47 which is once again attributed to the synergistic properties of ammonia as a better proton acceptor and water for its hydrogen bonding network. and electric field (blue curve) as a function of simulation time for TFAA-W 5 (top panel), AA-Am 1 -W 3 (middle panel), and PhOH-Am 1 -W 7 (bottom panel) clusters in the time window of proton transfer.…”
Section: Resultsmentioning
confidence: 99%