Data from "Critical behavior in a chiral molecular model"

Piaggi, Pablo; Roberto, Car; Stillinger, Frank; Debenedetti, Pablo
Issue date: 2023
Rights:
Creative Commons Attribution 4.0 International (CC BY)
Cite as:
Piaggi, Pablo, Roberto, Car, Stillinger, Frank, & Debenedetti, Pablo. (2023). Data from "Critical behavior in a chiral molecular model" [Data set]. Princeton University. https://doi.org/10.34770/aby7-r955
@electronic{piaggi_pablo_2023,
  author      = {Piaggi, Pablo and
                Roberto, Car and
                Stillinger, Frank and
                Debenedetti, Pablo},
  title       = {{Data from "Critical behavior in a chiral
                 molecular model"}},
  publisher   = {{Princeton University}},
  year        = 2023,
  url         = {https://doi.org/10.34770/aby7-r955}
}
Description:

Understanding the condensed-phase behavior of chiral molecules is important in biology, as well as in a range of technological applications, such as the manufacture of pharmaceuticals. Here, we use molecular dynamics simulations to study a chiral four-site molecular model that exhibits a second-order symmetry-breaking phase transition from a supercritical racemic liquid, into subcritical D-rich and L-rich liquids. We determine the infinite-size critical temperature using the fourth-order Binder cumulant, and we show that the finite-size scaling behavior of the order parameter is compatible with the 3D Ising universality class. We also study the spontaneous D-rich to L-rich transition at a slightly subcritical temperature T ~ 0.985 Tc and our findings indicate that the free energy barrier for this transformation increases with system size as N^2/3 where N is the number of molecules, consistent with a surface-dominated phenomenon. The critical behavior observed herein suggests a mechanism for chirality selection in which a liquid of chiral molecules spontaneously forms a phase enriched in one of the two enantiomers as the temperature is lowered below the critical point. Furthermore, the increasing free energy barrier with system size indicates that fluctuations between the L-rich and D-rich phases are suppressed as the size of the system increases, trapping it in one of the two enantiomerically-enriched phases. Such a process could provide the basis for an alternative explanation for the origin of biological homochirality. We also conjecture the possibility of observing nucleation at subcritical temperatures under the action of a suitable chiral external field.

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1 README.txt 21.3 KB
2 chiral-symmetry-breaking/README.txt 21.3 KB
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4 chiral-symmetry-breaking/Analysis.ipynb 166 KB
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268 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.5/jo... 2.74 KB
269 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.55/j... 2.74 KB
270 chiral-symmetry-breaking/SystemSize4000tetramers/BASE/job.sh 2.8 KB
271 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.2/jo... 2.8 KB
272 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.25/j... 2.8 KB
273 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/jo... 2.8 KB
274 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.35/j... 2.8 KB
275 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.4/jo... 2.8 KB
276 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.45/j... 2.8 KB
277 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.5/jo... 2.8 KB
278 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.55/j... 2.8 KB
279 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.6/jo... 2.8 KB
280 chiral-symmetry-breaking/SystemSize8000tetramers/BASE/job.sh 2.8 KB
281 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.2/jo... 2.8 KB
282 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.25/j... 2.8 KB
283 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/jo... 2.8 KB
284 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.35/j... 2.8 KB
285 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.4/jo... 2.8 KB
286 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.45/j... 2.8 KB
287 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.5/jo... 2.8 KB
288 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.55/j... 2.8 KB
289 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.6/jo... 2.8 KB
290 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.2/lo... 62.2 MB
291 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.25/l... 35.3 MB
292 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.35/l... 30.7 MB
293 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.45/l... 35.3 MB
294 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.55/l... 31.2 MB
295 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.65/l... 34.7 MB
296 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.2/lo... 59.5 MB
297 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.25/l... 60.3 MB
298 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.35/l... 60.2 MB
299 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.45/l... 61.1 MB
300 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.5/lo... 60.7 MB
301 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.55/l... 59.2 MB
302 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.2/lo... 27.1 MB
303 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.25/l... 32.4 MB
304 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.35/l... 32.2 MB
305 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.45/l... 32 MB
306 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.5/lo... 31.9 MB
307 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.55/l... 33.7 MB
308 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.6/lo... 33.3 MB
309 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.2/lo... 25.1 MB
310 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.25/l... 4.77 MB
311 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.35/l... 4.93 MB
312 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.5/lo... 4.84 MB
313 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.55/l... 4.97 MB
314 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.6/lo... 4.84 MB
315 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.3/lo... 17.1 MB
316 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.4/lo... 14.9 MB
317 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.5/lo... 15 MB
318 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.6/lo... 9.27 MB
319 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.3/lo... 17.1 MB
320 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.4/lo... 17.1 MB
321 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/lo... 17.1 MB
322 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.4/lo... 17.1 MB
323 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/lo... 17.1 MB
324 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.4/lo... 6.72 MB
325 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.45/l... 4.87 MB
326 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.3/lo... 46.5 MB
327 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.4/lo... 6.23 MB
328 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.5/lo... 8.22 MB
329 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.6/lo... 7.18 MB
330 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.3/lo... 46.4 MB
331 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.4/lo... 30.1 MB
332 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/lo... 42.1 MB
333 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.4/lo... 31.4 MB
334 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/lo... 20.3 MB
335 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.4/lo... 8.18 MB
336 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.45/l... 4.9 MB
337 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.3/lo... 46.8 MB
338 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.4/lo... 35 MB
339 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.5/lo... 35.9 MB
340 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.6/lo... 30.6 MB
341 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.3/lo... 46.6 MB
342 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.4/lo... 57.8 MB
343 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/lo... 41.5 MB
344 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.4/lo... 32.3 MB
345 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/lo... 23 MB
346 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.4/lo... 16.4 MB
347 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.3/lo... 54.8 MB
348 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.3/lo... 46.6 MB
349 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.4/lo... 58.6 MB
350 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/lo... 42 MB
351 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/lo... 20.1 MB
352 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.4/lo... 16.2 MB
353 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.3/lo... 46.3 MB
354 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.3/lo... 39.2 MB
355 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/lo... 36.7 MB
356 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/lo... 21.9 MB
357 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.3/lo... 54.4 MB
358 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.3/lo... 46.9 MB
359 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/lo... 42.1 MB
360 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/lo... 24 MB
361 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.3/lo... 47.4 MB
362 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.3/lo... 48.3 MB
363 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/lo... 44.2 MB
364 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/lo... 20.7 MB
365 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/lo... 22.7 MB
366 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.6/ol... 1020 MB
367 chiral-symmetry-breaking/SystemSize1000tetramers/submit.sh 171 Bytes
368 chiral-symmetry-breaking/SystemSize2000tetramers/submit.sh 171 Bytes
369 chiral-symmetry-breaking/SystemSize4000tetramers/submit.sh 171 Bytes
370 chiral-symmetry-breaking/SystemSize8000tetramers/submit.sh 171 Bytes
371 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/te... 20.7 MB
372 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.3/te... 771 KB
373 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.3/te... 1.52 MB
374 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.4/te... 1.52 MB
375 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/te... 3.09 MB
376 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.4/te... 3.09 MB
377 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/te... 6.26 MB
378 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.3/te... 649 KB
379 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.4/te... 649 KB
380 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.5/te... 649 KB
381 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.6/te... 649 KB
382 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.3/te... 1.27 MB
383 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.4/te... 1.27 MB
384 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/te... 2.53 MB
385 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.4/te... 2.53 MB
386 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/te... 5.07 MB
387 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.4/te... 5.07 MB
388 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.45/t... 5.07 MB
389 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.2/th... 62.2 MB
390 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.25/t... 20 MB
391 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.3/th... 313 MB
392 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.35/t... 17.4 MB
393 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.4/th... 56.1 MB
394 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.45/t... 20 MB
395 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.5/th... 59.1 MB
396 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.55/t... 17.6 MB
397 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.6/th... 47 MB
398 chiral-symmetry-breaking/SystemSize1000tetramers/T-4.65/t... 19.7 MB
399 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.2/th... 59.5 MB
400 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.25/t... 17 MB
401 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.3/th... 244 MB
402 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.35/t... 16.9 MB
403 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.4/th... 164 MB
404 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.45/t... 17.2 MB
405 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.5/th... 17.1 MB
406 chiral-symmetry-breaking/SystemSize2000tetramers/T-4.55/t... 16.7 MB
407 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.2/th... 27.1 MB
408 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.3/th... 266 MB
409 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.35/t... 31.4 MB
410 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.4/th... 48.5 MB
411 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.45/t... 9.03 MB
412 chiral-symmetry-breaking/SystemSize4000tetramers/T-4.5/th... 9 MB
413 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.2/th... 25.1 MB
414 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.25/t... 4.77 MB
415 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.3/th... 179 MB
416 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.35/t... 4.93 MB
417 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.4/th... 47.4 MB
418 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.45/t... 9.68 MB
419 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.5/th... 4.83 MB
420 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.55/t... 4.97 MB
421 chiral-symmetry-breaking/SystemSize8000tetramers/T-4.6/th... 4.84 MB