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:3/6/2017)... March 6, 2017 Mintigo , ... today announced Predictive Sales Coach TM , its ... sales intelligence into Salesforce. This unique AI application ... sales organizations with deep knowledge of their customers ... intelligent engagement. Predictive Sales Coach extends Mintigo,s existing ...
(Date:3/2/2017)... 2, 2017 Who risk to be deprived ... the full report: https://www.reportbuyer.com/product/4313699/ WILL APPLE ... FIELD? Fingerprint sensors using capacitive technology represent a ... vendor Idex forecasts an increase of 360% of the ... of the fingerprint sensor market between 2014 and 2017 ...
(Date:2/28/2017)... --  Acuant , a leading provider of data capture ... new and core technologies building upon the acquisition of ... desktop Acuant FRM TM facial recognition and match ... manual review of identity documents by accredited professionals. ... most accurate capture software to streamline workflows by securely ...
Breaking Biology News(10 mins):
(Date:3/28/2017)... 28, 2017 Biostage, Inc. (Nasdaq: ... bioengineered organ implants to treat cancers and other life-threatening ... that Jim McGorry, CEO of Biostage, will ... panel at the MassBio 2017 Annual Meeting ... in Cambrige, Massachussetts. The 3D Printing and BioEngineering ...
(Date:3/28/2017)... March 28, 2017 Focus ... unpredictable sector due to the scientifically intensive operations ... medical, agricultural, environmental, and industrial. In today,s pre-market research, ... Pharmaceuticals Inc. (NASDAQ: PTLA), OvaScience Inc. (NASDAQ: OVAS), ... Inc. (NASDAQ: OCUL ). Learn more ...
(Date:3/28/2017)... (PRWEB) , ... March 28, 2017 , ... ... in the development of a new orally administered treatment for Alzheimer’s disease (AD), ... CEO John Didsbury states, “As we seek to uniquely treat the metabolic dysfunctions ...
(Date:3/27/2017)... (PRWEB) , ... March 27, 2017 , ... ... to accelerating the fight against cancer, autoimmune disease and more through a single-cell ... single-cell metabolomics and proteomics analysis platform developed in the laboratory of Dr. ...
Breaking Biology Technology: