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How Crystals Get Their Groove Back
ScienceNOW Daily News ^ | 20 November 2009 | Michael Torrice

Posted on 11/22/2009 10:32:39 AM PST by neverdem

Enlarge ImagePicture of computer-simulated molecules

Better angle. Computer-simulated molecules crystallize faster in the more comfy 70-degree groove (left) than the cramped 45-degree wedge (right).

Credit: A. J. Page and R. P. Sear, J. A. Chem. Soc., Online publication (11/13/2009)

If you ever took a chemistry lab class in college, chances are you once stared desperately at a flask of liquid, crossing your fingers for tiny crystals to appear. Your lab instructor may have offered advice that sounded like voodoo: "Scratch the inside of the flask to make the crystal grow." But the trick worked--and now scientists have uncovered new details behind it.

Compared with the fast wiggling and whizzing of molecules, crystallization takes forever. A crystal has a specific, ordered pattern, and it’s quite unlikely that a disorganized soup of molecules will suddenly reach that state. But once the molecules start to organize themselves, a process called nucleation, they act as a template for others to get in line--and crystallization takes off. Grooves and pits in glass surfaces help crystals grow faster, because they act as nucleation hot spots. Chemists have known why for decades: The interface between crystal and liquid is unstable, and grooves minimize this interface.

To learn more about how these grooves aid nucleation, physical chemists Amanda Page and Richard Sear of the University of Surrey in the United Kingdom ran computer simulations of droplets of simple molecules such as argon or methane inside v-shaped grooves. The researchers recorded how long nucleation took as they changed the groove's angle. The optimal angle was about 70 degrees, the scientists report online this month in the Journal of the American Chemical Society. Nucleation occurs 48 orders of magnitude faster at this angle than it does on a flat surface.

The reason why one angle is optimal, the researchers found, has to do with the three-dimensional repeating pattern the molecules make in the crystal. The simulated argon and methane molecules in this study, for example, like to assemble into a type of pattern called a face-centered cubic lattice, which fits comfortably into the 70-degree wedges. Other groove angles, such as 45 degrees, force the molecules to disrupt their preferred pattern (see picture), slowing crystallization. "The crystal says, 'I want to be 70 degrees,' and the wedge says, 'No, you have to be 45 degrees,' " Sear says. "So there's frustration."

A surprising result from these simulations is that crystals of simple molecules need only a simple-shaped template to help them nucleate, says theoretical chemist Peter Harrowell of the University of Sydney in Australia: "It will be an eye opener for people."

Still, notes Sear, a 70-degree groove won't work for all molecules. Complex molecules such as drugs can crystallize into more than one pattern, for example. That has practical consequences; because some crystal lattices are more soluble than others, the right crystalline shape can influence how much of a drug enters the bloodstream. In 1998, the drug company Abbott discovered that a less-soluble crystalline form of the HIV drug ritonavir was rampant in their production lines, forcing them to rework how they made the drug. Designing apparatuses that have nano-sized grooves with specific shapes might help favor the crystals drugmakers want over those they don't, Sear says.


TOPICS: Culture/Society; News/Current Events; Technical
KEYWORDS: chemistry; computersimulations; crystallization; nucleation
This is a reasonable use of computer simulations, i.e. with a limited number of variables, as opposed to the use of computer simulations for global warming predictions with water vapor and clouds being ignored while factoring in umpteen other variables.
1 posted on 11/22/2009 10:32:40 AM PST by neverdem
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To: neverdem

I was gonna say polish her brass pole an turn up the music but I guess that is a different kind of Crystal. ....:o)


2 posted on 11/22/2009 10:43:05 AM PST by Squantos (Be polite. Be professional. But have a plan to kill everyone you meet)
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To: Squantos

Da Do Ron Ron..


3 posted on 11/22/2009 10:56:54 AM PST by fantom (,)
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To: neverdem

I have always been fascinated by crystals. I did a 7th grade science fair project on crystals. Grew some of my own. The easy ones, salt, sugar, and a few from stuff out of my chemistry lab in a box. Fun stuff.


4 posted on 11/22/2009 11:02:55 AM PST by bigheadfred (Be who you are and say what you feel: Those who mind don't matter.Those who matter don't mind.)
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To: Squantos

No, it is about how to make the bubbly booze...Crystal.


5 posted on 11/22/2009 11:03:00 AM PST by razorback-bert (We used to call them astronomical numbers. Now we should call them economical numbers.)
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To: razorback-bert; fantom

All about the giggles !


6 posted on 11/22/2009 11:20:37 AM PST by Squantos (Be polite. Be professional. But have a plan to kill everyone you meet)
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To: neverdem
simulated argon and methane molecules

Argon molecules.

*sigh*

7 posted on 11/22/2009 11:23:33 AM PST by Gorzaloon ("Lay the proud usurpers low! Tyrants fall in every foe! Liberty's in every blow!")
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To: neverdem

This is HUGH


8 posted on 11/22/2009 11:25:30 AM PST by ATOMIC_PUNK (Screaming in Agony they ran to the Government But then Realized from whence the Agony came !)
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To: neverdem
"When Meg Ryan comes back to me?"


9 posted on 11/22/2009 11:27:16 AM PST by Zuben Elgenubi
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To: Squantos
I thought they had been using plastic surgery for that.
10 posted on 11/22/2009 11:40:33 AM PST by ApplegateRanch (The Marching Morons are coming...and they vote! Oops; too late They've arrived!)
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To: ApplegateRanch

LMAO !!..........must be windy at that colony !


11 posted on 11/22/2009 12:01:16 PM PST by Squantos (Be polite. Be professional. But have a plan to kill everyone you meet)
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The simulated argon and methane molecules in this study, for example, like to assemble into a type of pattern called a face-centered cubic lattice
Well, who wouldn't? Thanks neverdem. :')
12 posted on 11/23/2009 7:26:20 PM PST by SunkenCiv (https://secure.freerepublic.com/donate/__Since Jan 3, 2004__Profile updated Monday, January 12, 2009)
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