Back to Table of contents

Primeur weekly 2016-10-24

Focus

EUDAT Project Director Damien Lecarpentier to expand on added value of EUDAT for data storage, the success of the first DI4R Conference and on the importance of Key Performance Indicators for e-infrastructures ...

Quantum computing

Exploring defects in nanoscale devices for possible quantum computing applications ...

Quantum computers: 10-fold boost in stability achieved ...

New 3D wiring technique brings scalable quantum computers closer to reality ...

Focus on Europe

ISC 2017 seeks contributors for Conference programme ...

Middleware

Allinea brings new software performance briefings to SC16 ...

Hardware

Innovative technique for shaping light could solve bandwidth crunch ...

R&D collaboration in integrated electronic systems receives top award ...

UK Met Office installs new HPC system to significantly improve productivity of weather and climate data analysis ...

Fast data sharing with South Korea via Netherlight ...

NSF funds new projects to advance energy-efficient computing ...

Applications

Can we find more benign nanomaterials? ...

Scientists find technique to improve carbon superlattices for quantum electronic devices ...

A new class of materials could realize quantum computers ...

Rhön-Klinikum Hospitals to study how IBM Watson can support doctors in the diagnosis of rare diseases ...

Predicting jellyfish invasions at coastal power stations ...

IBM and Quest Diagnostics launch Watson-powered genomic sequencing service to help physicians bring precision cancer treatments to patients nationwide ...

A new spin on superconductivity ...

Insilico Medicine to present on recent advances in AI at BioData World in Cambridge ...

Unraveling the science behind biomass breakdown ...

T-rays will speed up computer memory by a factor of 1,000 ...

Promise of gene therapy for glaucoma shines bright in award-winning image ...

The Cloud

Amazon Web Services Cloud now available to customers from data centres in Ohio ...

IBM Cloud expands Bluemix ecosystem in China to fuel blockchain and IoT innovation ...

Atos teams with VMware to launch Digital Private Cloud offering ...

DNAstack launches genomics platform to accelerate disease research and precision medicine ...

Unraveling the science behind biomass breakdown


An illustration that demonstrates how THF (orange) and water (blue) phase separate on the surface of cellulose (green), thus facilitating its breakdown. Credit: Barmak Mostofian.
18 Oct 2016 Oak Ridge - Lignocellulosic biomass - plant matter such as cornstalks, straw, and woody plants - is a sustainable source for production of bio-based fuels and chemicals. However, the deconstruction of biomass is one of the most complex processes in bioenergy technologies. Although researchers at the US Department of Energy's (DOE's) Oak Ridge National Laboratory (ORNL) had already uncovered information about how woody plants and waste biomass can be converted into biofuel more easily, they have now discovered the chemical details behind that process.

A team led by Jeremy Smith, a University of Tennessee (UT)-ORNL Governor's Chair and the director of the UT-ORNL Center for Molecular Biophysics (CMB), uses computer simulations to investigate the chemistry of biomass deconstruction. Jeremy Smith's collaborators from the BioEnergy Science Center, a DOE Bioenergy Research Center led by ORNL, previously developed a pretreatment method for breaking down biomass that initiates delignification, the removal of the rigid plant molecule lignin. The cosolvent enhanced lignocellulose fractionation pretreatment involves aqueous solutions of tetrahydrofuran (THF), a versatile organic solvent. This cosolvent mixture uniquely interacts with cellulose, the main structural component of plant cell walls, to enable its breakdown.

The breakdown of cellulose is essential for its conversion into ethanol, a renewable biofuel made from plants. When scientists understand more details about the process of breaking down cellulose, they will be able to improve the current pretreatment method or find new solvents more efficiently.

In a project led by Barmak Mostofian, a CMB postdoctoral researcher, Jeremy Smith's team created models of up to 330,000 atoms and ran simulations on ORNL's flagship supercomputer - the Cray XK7 Titan located at the Oak Ridge Leadership Computing Facility (OLCF), a DOE Office of Science User Facility - earlier this year. They found that the THF-water cosolvent phase separates on the faces of the crystalline cellulose fiber. These faces are distinct regions with which certain enzymes or molecules can interact. During the phase separation, THF preferentially binds to the hydrophobic, or "water-fearing", faces of cellulose, and water preferentially binds to the hydrophilic, or "water-loving", faces. THF enhances the binding of water molecules to the bonds that link two sugar molecules, which can potentially increase hydrolysis, the chemical breakdown of cellulose by water.

"We saw this phase separation, and we knew it might mean there was chemistry that was taking place on the surface that we hadn't observed, that we hadn't considered before", Micholas Smith, another CMB postdoctoral researcher, stated.

The team also found that when they broke the cellulose apart, single chains of cellulose became surrounded primarily by water, while THF - because of its molecular structure - remained bound to the hydrophobic surfaces of cellulose. These results provided researchers with a fine-grained understanding of the chemical properties behind the deconstruction of lignocellulosic biomass.

Researchers say this discovery will help them identify new cosolvents in the future. "This information will help us find the minimum number of things we need to calculate to tell if a solvent is good for lignocellulose", Micholas Smith stated. "Hopefully, we will eventually be able to write a programme that creates a better screening process for solvents and automatically selects the best ones."

The finding represents a first step toward determining the full pathway the THF-water cosolvent takes to break down cellulose. "Now we are limited to looking at the two end states of the cellulose deconstruction process", stated CMB researcher Xiaolin Cheng. "If we can map out the full pathway, that will be more relevant. In the future, with more computing power, we will be able to simulate the degradation pathway of the lignocellulosic biomass to understand what happens between the two endpoints."

The research was supported by DOE's Office of Science. The project used the resources of the OLCF under a 2016 allocation through the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) programme. Team members for the INCITE work include Barmak Mostofian, Micholas Dean Smith, Loukas Petridis, Xiaolin Cheng, and Jeremy C. Smith.

Barmak Mostofian et al. are the authors of the paper titled "Local Phase Separation of Co-solvents Enhances Pretreatment of Biomass for Bioenergy Applications". This was published in theJournal of the American Chemical Society138, no. 34 (2016): 10869-10878.

Source: DOE/Oak Ridge National Laboratory

Back to Table of contents

Primeur weekly 2016-10-24

Focus

EUDAT Project Director Damien Lecarpentier to expand on added value of EUDAT for data storage, the success of the first DI4R Conference and on the importance of Key Performance Indicators for e-infrastructures ...

Quantum computing

Exploring defects in nanoscale devices for possible quantum computing applications ...

Quantum computers: 10-fold boost in stability achieved ...

New 3D wiring technique brings scalable quantum computers closer to reality ...

Focus on Europe

ISC 2017 seeks contributors for Conference programme ...

Middleware

Allinea brings new software performance briefings to SC16 ...

Hardware

Innovative technique for shaping light could solve bandwidth crunch ...

R&D collaboration in integrated electronic systems receives top award ...

UK Met Office installs new HPC system to significantly improve productivity of weather and climate data analysis ...

Fast data sharing with South Korea via Netherlight ...

NSF funds new projects to advance energy-efficient computing ...

Applications

Can we find more benign nanomaterials? ...

Scientists find technique to improve carbon superlattices for quantum electronic devices ...

A new class of materials could realize quantum computers ...

Rhön-Klinikum Hospitals to study how IBM Watson can support doctors in the diagnosis of rare diseases ...

Predicting jellyfish invasions at coastal power stations ...

IBM and Quest Diagnostics launch Watson-powered genomic sequencing service to help physicians bring precision cancer treatments to patients nationwide ...

A new spin on superconductivity ...

Insilico Medicine to present on recent advances in AI at BioData World in Cambridge ...

Unraveling the science behind biomass breakdown ...

T-rays will speed up computer memory by a factor of 1,000 ...

Promise of gene therapy for glaucoma shines bright in award-winning image ...

The Cloud

Amazon Web Services Cloud now available to customers from data centres in Ohio ...

IBM Cloud expands Bluemix ecosystem in China to fuel blockchain and IoT innovation ...

Atos teams with VMware to launch Digital Private Cloud offering ...

DNAstack launches genomics platform to accelerate disease research and precision medicine ...