Navigation Links
Metadynamics technique offers insight into mineral growth and dissolution
Date:1/23/2012

By using a novel technique to better understand mineral growth and dissolution, researchers at the Department of Energy's Oak Ridge National Laboratory are improving predictions of mineral reactions and laying the groundwork for applications ranging from keeping oil pipes clear to sequestering radium.

The mineral barite was examined to understand mineral growth and dissolution generally, but also because it is the dominant scale-forming mineral that precipitates in oil pipelines and reservoirs in the North Sea. Oil companies use a variety of compounds to inhibit scale formation, but a better understanding of how barite grows could enable them to be designed more efficiently.

Additionally, barium can trap radium in its crystal structure, so it has the potential to contain the radioactive material.

In a paper featured on this month's cover of the Journal of the American Chemical Society, the ORNL-led team studied barite growth and dissolution using metadynamics, a critical technique that allows researchers to study much slower reactions than what is normally possible.

"When a mineral is growing or dissolving, you have a hard time sorting out which are the important reactions and how they occur because there are many things that could be happening on the surface," said Andrew Stack, ORNL geochemist and lead author on the paper. "We can't determine which of many possible reactions are controlling the rate of growth."

To overcome this hurdle, ORNL Chemical Sciences Division's Stack started with molecular dynamics, which can simulate energies and structures at the atomic level. To model a mineral surface accurately, the researchers need to simulate thousands of atoms. To directly measure a slow reaction with this many atoms during mineral growth or dissolution might take years of supercomputer time. Metadynamics, which builds on molecular dynamics, is a technique to "push" reactions forward so researchers can observe them and measure how fast they are proceeding in a relatively short amount of computer time.

With the help of metadynamics, the team determined that there are multiple intermediate reactions that take place when a barium ion attaches or detaches at the mineral surface, which contradicts the previous assumption that attachment and detachment occurred all in a single reaction.

"Without metadynamics, we would never have been able to see these intermediates nor determine which ones are limiting the overall reaction rate," Stack said.

To run computer simulations of mineral growth, researchers used the Large-scale Atomic/Molecular Massively Parallel Simulator, a molecular dynamics code developed by Sandia National Laboratories. Co-authors on the paper are the Curtin University (Australia) Nanochemistry Research Institute's Paolo Raiteri and Julian Gale.


'/>"/>
Contact: Emma Macmillan
macmillanee@ornl.gov
865-241-9515
DOE/Oak Ridge National Laboratory
Source:Eurekalert

Related biology news :

1. Revolutionary surgical technique for perforations of the eardrum
2. Lung cancer conference to focus on new diagnostic techniques, potential treatments
3. New disinfection technique could revolutionize hospital room cleaning
4. New Columbia engineering technique diagnoses non-periodic arrhythmias in a single heartbeat
5. New technique enables study of challenging proteins
6. Novel technique switches triple-negative breast cancer cells to hormone-receptor positive cells
7. New membrane lipid measuring technique may help fight disease
8. Novel technique uses RNA interference to block inflammation
9. New technique elucidates dynamics of plant cell metabolites
10. NYU Langone experts find MRI techniques can detect early osteoarthritis
11. U of M researchers use improved imaging technique; discover a better approach to diagnosing epilepsy
Post Your Comments:
*Name:
*Comment:
*Email:
(Date:6/21/2016)... , June 21, 2016 NuData Security announced ... new role of principal product architect and that ... director of customer development. Both will report directly ... officer. The moves reflect NuData,s strategic growth in ... to high customer demand and customer focus values. ...
(Date:6/9/2016)...  Perkotek an innovation leader in attendance control systems is proud to announce the ... employers to make sure the right employees are actually signing in, and to even ... ... ... ...
(Date:6/2/2016)... 2, 2016 The Department of Transport ... the 44 million US Dollar project, for the , ... including Personalization, Enrolment, and IT Infrastructure , to ... production and implementation of Identity Management Solutions. Numerous renowned international ... Decatur was selected for the most compliant ...
Breaking Biology News(10 mins):
(Date:6/23/2016)... OTTAWA, ON (PRWEB) , ... June 23, 2016 , ... ... former DNA Technical Leader at the Arkansas State Crime Laboratory, has joined STACS DNA ... joining the STACS DNA team,” said Jocelyn Tremblay, President and COO of STACS DNA. ...
(Date:6/23/2016)... Ky. , June 23, 2016 ... two Phase 1 clinical trials of its complement ... placebo-controlled, single and multiple ascending dose studies designed ... pharmacodynamics (PD) of subcutaneous injection in healthy adult ... subcutaneously (SC) either as a single dose (ranging ...
(Date:6/23/2016)... June 23, 2016 ... 2016;12(1):22-8 http://doi.org/10.17925/OHR.2016.12.01.22 Published recently ... peer-reviewed journal from touchONCOLOGY, Andrew D Zelenetz ... of cancer care is placing an increasing burden ... expensive biologic therapies. With the patents on many ...
(Date:6/23/2016)... ... June 23, 2016 , ... ClinCapture, the only free validated ... will showcase its product’s latest features from June 26 to June 30, 2016 ... on Disrupting Clinical Trials in The Cloud during the conference. DIA (Drug ...
Breaking Biology Technology: