Real-space refinement in PHENIX for cryo-EM and crystallography

DOE PAGES

Afonine, Pavel V.; Poon, Billy K.; Read, Randy J.; ...

2018-06-01

This work describes the implementation of real-space refinement in the phenix.real_space_refine program from the PHENIX suite. The use of a simplified refinement target function enables very fast calculation, which in turn makes it possible to identify optimal data-restraint weights as part of routine refinements with little runtime cost. Refinement of atomic models against low-resolution data benefits from the inclusion of as much additional information as is available. In addition to standard restraints on covalent geometry, phenix.real_space_refine makes use of extra information such as secondary-structure and rotamer-specific restraints, as well as restraints or constraints on internal molecular symmetry. The re-refinement ofmore » 385 cryo-EM-derived models available in the Protein Data Bank at resolutions of 6 Å or better shows significant improvement of the models and of the fit of these models to the target maps.« less

Real-space refinement in PHENIX for cryo-EM and crystallography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Afonine, Pavel V.; Poon, Billy K.; Read, Randy J.

This work describes the implementation of real-space refinement in the phenix.real_space_refine program from the PHENIX suite. The use of a simplified refinement target function enables very fast calculation, which in turn makes it possible to identify optimal data-restraint weights as part of routine refinements with little runtime cost. Refinement of atomic models against low-resolution data benefits from the inclusion of as much additional information as is available. In addition to standard restraints on covalent geometry, phenix.real_space_refine makes use of extra information such as secondary-structure and rotamer-specific restraints, as well as restraints or constraints on internal molecular symmetry. The re-refinement ofmore » 385 cryo-EM-derived models available in the Protein Data Bank at resolutions of 6 Å or better shows significant improvement of the models and of the fit of these models to the target maps.« less

40 CFR 80.550 - What is the definition of a motor vehicle diesel fuel small refiner or a NRLM diesel fuel small...

Code of Federal Regulations, 2011 CFR

2011-07-01

... vehicle diesel fuel small refiner or a NRLM diesel fuel small refiner under this subpart? 80.550 Section...) REGULATION OF FUELS AND FUEL ADDITIVES Motor Vehicle Diesel Fuel; Nonroad, Locomotive, and Marine Diesel Fuel... vehicle diesel fuel small refiner or a NRLM diesel fuel small refiner under this subpart? (a) A motor...

40 CFR 80.550 - What is the definition of a motor vehicle diesel fuel small refiner or a NRLM diesel fuel small...

Code of Federal Regulations, 2010 CFR

2010-07-01

... vehicle diesel fuel small refiner or a NRLM diesel fuel small refiner under this subpart? 80.550 Section...) REGULATION OF FUELS AND FUEL ADDITIVES Motor Vehicle Diesel Fuel; Nonroad, Locomotive, and Marine Diesel Fuel... vehicle diesel fuel small refiner or a NRLM diesel fuel small refiner under this subpart? (a) A motor...

40 CFR 80.551 - How does a refiner obtain approval as a small refiner under this subpart?

Code of Federal Regulations, 2010 CFR

2010-07-01

...) Applications for motor vehicle diesel fuel small refiner status must be submitted to EPA by December 31, 2001. (ii) Applications for NRLM diesel fuel small refiner status must be submitted to EPA by December 31, 2004. (2)(i) In the case of a refiner who acquires or reactivates a refinery that was shutdown or non...

Apparent consumption of refined sugar in Australia (1938-2011).

PubMed

McNeill, T J; Shrapnel, W S

2015-11-01

In Australia, the Australian Bureau of Statistics discontinued collection of apparent consumption data for refined sugars in 1998/1999. The objectives of this study were to update this data series to determine whether it is a reliable data series that reflects consumption of refined sugars, defined as sucrose in the forms of refined or raw sugar or liquified sugars manufactured for human consumption. The study used the same methodology as that used by the Australian Bureau of Statistics to derive a refined sugars consumption estimate each year until the collection was discontinued. Sales by Australian refiners, refined sugars imports and the net balance of refined sugars contained in foods imported into, and exported from, Australia were used to calculate total refined sugars use for each year up to 2011. Per capita consumption figures were then derived. During the period 1938-2011, apparent consumption of refined sugars in Australia fell 13.1% from 48.3 to 42.0 kg per head (R(2)=0.74). Between the 1950s and the 1970s, apparent consumption was relatively stable at about 50 kg per person. In the shorter period 1970-2011, refined sugars consumption fell 16.5% from 50.3 to 42.0 kg per head, though greater variability was evident (R(2)=0.53). An alternative data set showed greater volatility with no trend up or down. The limited variability of the extended apparent consumption series and its consistency with recent national dietary survey data and sugar-sweetened beverage sales data indicate that it is a reliable data set that reflects declining intake of refined sugars in Australia.

Characterization and Evaluation of Re-Refined Engine Lubricating Oil.

DTIC Science & Technology

1981-12-01

performance of re-refineod and virgin oils and to Investigate the potential esubstantlal esquivalknced of re-refined and virgin lubricating oils. The...d 20. Abstract (continued) engine deposits derived from virgin and re-refined engine oils. (2) The effects of virgin and re-refined oils on engine...blowby composition and engine deposit generation were determined using a spark ignition engine and, 3) Virgin and re-refined basestock production

21 CFR 146.3 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-04-01

... dextrose. (b) The term dextrose means the hydrated or anhydrous, refined monosaccharide obtained from... means an aqueous solution of inverted or partly inverted, refined or partly refined sucrose, the solids... flavorless, except for sweetness. (f) The term sugar means refined sucrose. (g) Compliance means the...

21 CFR 145.3 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-04-01

... term dextrose means the hydrated or anhydrous, refined monosaccharide obtained from hydrolyzed starch... of inverted or partly inverted, refined or partly refined sucrose, the solids of which contain not... sweetness. (f) The term sugar means refined sucrose. (g) The terms edible organic acid and edible organic...

21 CFR 146.3 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-04-01

... dextrose. (b) The term dextrose means the hydrated or anhydrous, refined monosaccharide obtained from... means an aqueous solution of inverted or partly inverted, refined or partly refined sucrose, the solids... flavorless, except for sweetness. (f) The term sugar means refined sucrose. (g) Compliance means the...

21 CFR 145.3 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-04-01

... term dextrose means the hydrated or anhydrous, refined monosaccharide obtained from hydrolyzed starch... of inverted or partly inverted, refined or partly refined sucrose, the solids of which contain not... sweetness. (f) The term sugar means refined sucrose. (g) The terms edible organic acid and edible organic...

21 CFR 146.3 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-04-01

... dextrose. (b) The term dextrose means the hydrated or anhydrous, refined monosaccharide obtained from... means an aqueous solution of inverted or partly inverted, refined or partly refined sucrose, the solids... flavorless, except for sweetness. (f) The term sugar means refined sucrose. (g) Compliance means the...

21 CFR 146.3 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-04-01

... dextrose. (b) The term dextrose means the hydrated or anhydrous, refined monosaccharide obtained from... means an aqueous solution of inverted or partly inverted, refined or partly refined sucrose, the solids... flavorless, except for sweetness. (f) The term sugar means refined sucrose. (g) Compliance means the...

Petroleum: An energy profile. [CONTAINS GLOSSARY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1991-08-01

This publication is intended as a general reference about petroleum: its origins, production, refining, marketing, and use. This report presents an overview of refined petroleum products and their use, crude oil reserves and production, refining technology and US refining capacity, the development and operation of petroleum markets, and foreign trade. A statistical supplement, an appendix describing refining operations, a glossary, and bibliographic references for additional sources of information are also included. 36 figs., 4 tabs.

The blind leading the blind: Mutual refinement of approximate theories

NASA Technical Reports Server (NTRS)

Kedar, Smadar T.; Bresina, John L.; Dent, C. Lisa

1991-01-01

The mutual refinement theory, a method for refining world models in a reactive system, is described. The method detects failures, explains their causes, and repairs the approximate models which cause the failures. The approach focuses on using one approximate model to refine another.

48 CFR 208.7304 - Refined precious metals.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 3 2011-10-01 2011-10-01 false Refined precious metals... Government-Owned Precious Metals 208.7304 Refined precious metals. See PGI 208.7304 for a list of refined precious metals managed by DSCP. [71 FR 39005, July 11, 2006] ...

48 CFR 208.7304 - Refined precious metals.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 3 2010-10-01 2010-10-01 false Refined precious metals... Government-Owned Precious Metals 208.7304 Refined precious metals. See PGI 208.7304 for a list of refined precious metals managed by DSCP. [71 FR 39005, July 11, 2006] ...

40 CFR 421.50 - Applicability: Description of the primary electrolytic copper refining subcategory.

Code of Federal Regulations, 2011 CFR

2011-07-01

... primary electrolytic copper refining subcategory. 421.50 Section 421.50 Protection of Environment... POINT SOURCE CATEGORY Primary Electrolytic Copper Refining Subcategory § 421.50 Applicability: Description of the primary electrolytic copper refining subcategory. The provisions of this subpart apply to...

40 CFR 421.50 - Applicability: Description of the primary electrolytic copper refining subcategory.

Code of Federal Regulations, 2010 CFR

2010-07-01

... primary electrolytic copper refining subcategory. 421.50 Section 421.50 Protection of Environment... POINT SOURCE CATEGORY Primary Electrolytic Copper Refining Subcategory § 421.50 Applicability: Description of the primary electrolytic copper refining subcategory. The provisions of this subpart apply to...

Optimization of Refining Craft for Vegetable Insulating Oil

NASA Astrophysics Data System (ADS)

Zhou, Zhu-Jun; Hu, Ting; Cheng, Lin; Tian, Kai; Wang, Xuan; Yang, Jun; Kong, Hai-Yang; Fang, Fu-Xin; Qian, Hang; Fu, Guang-Pan

2016-05-01

Vegetable insulating oil because of its environmental friendliness are considered as ideal material instead of mineral oil used for the insulation and the cooling of the transformer. The main steps of traditional refining process included alkali refining, bleaching and distillation. This kind of refining process used in small doses of insulating oil refining can get satisfactory effect, but can't be applied to the large capacity reaction kettle. This paper using rapeseed oil as crude oil, and the refining process has been optimized for large capacity reaction kettle. The optimized refining process increases the acid degumming process. The alkali compound adds the sodium silicate composition in the alkali refining process, and the ratio of each component is optimized. Add the amount of activated clay and activated carbon according to 10:1 proportion in the de-colorization process, which can effectively reduce the oil acid value and dielectric loss. Using vacuum pumping gas instead of distillation process can further reduce the acid value. Compared some part of the performance parameters of refined oil products with mineral insulating oil, the dielectric loss of vegetable insulating oil is still high and some measures are needed to take to further optimize in the future.

40 CFR 409.30 - Applicability; description of the liquid cane sugar refining subcategory.

Code of Federal Regulations, 2011 CFR

2011-07-01

... liquid cane sugar refining subcategory. 409.30 Section 409.30 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Liquid Cane Sugar Refining Subcategory § 409.30 Applicability; description of the liquid cane sugar refining...

40 CFR 409.30 - Applicability; description of the liquid cane sugar refining subcategory.

Code of Federal Regulations, 2010 CFR

2010-07-01

... liquid cane sugar refining subcategory. 409.30 Section 409.30 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Liquid Cane Sugar Refining Subcategory § 409.30 Applicability; description of the liquid cane sugar refining...

40 CFR 409.30 - Applicability; description of the liquid cane sugar refining subcategory.

Code of Federal Regulations, 2014 CFR

2014-07-01

... liquid cane sugar refining subcategory. 409.30 Section 409.30 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Liquid Cane Sugar Refining Subcategory § 409.30 Applicability; description of the liquid cane sugar refining...

40 CFR 409.30 - Applicability; description of the liquid cane sugar refining subcategory.

Code of Federal Regulations, 2013 CFR

2013-07-01

... liquid cane sugar refining subcategory. 409.30 Section 409.30 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Liquid Cane Sugar Refining Subcategory § 409.30 Applicability; description of the liquid cane sugar refining...

40 CFR 409.30 - Applicability; description of the liquid cane sugar refining subcategory.

Code of Federal Regulations, 2012 CFR

2012-07-01

... liquid cane sugar refining subcategory. 409.30 Section 409.30 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Liquid Cane Sugar Refining Subcategory § 409.30 Applicability; description of the liquid cane sugar refining...

7 CFR 1435.2 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-01-01

... sugarcane processors. Cane sugar refiner means any person in the U.S. Customs Territory that refines raw... further refined or improved in quality and that is to be distributed for human consumption, either directly or in molasses-containing products. Edible syrups means syrups that are not to be further refined...

7 CFR 1435.2 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-01-01

... sugarcane processors. Cane sugar refiner means any person in the U.S. Customs Territory that refines raw... further refined or improved in quality and that is to be distributed for human consumption, either directly or in molasses-containing products. Edible syrups means syrups that are not to be further refined...

7 CFR 1435.2 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-01-01

... sugarcane processors. Cane sugar refiner means any person in the U.S. Customs Territory that refines raw... further refined or improved in quality and that is to be distributed for human consumption, either directly or in molasses-containing products. Edible syrups means syrups that are not to be further refined...

7 CFR 1435.2 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-01-01

... sugarcane processors. Cane sugar refiner means any person in the U.S. Customs Territory that refines raw... further refined or improved in quality and that is to be distributed for human consumption, either directly or in molasses-containing products. Edible syrups means syrups that are not to be further refined...

Influence of Mg on Grain Refinement of Near Eutectic Al-Si Alloys

NASA Astrophysics Data System (ADS)

Ravi, K. R.; Manivannan, S.; Phanikumar, G.; Murty, B. S.; Sundarraj, Suresh

2011-07-01

Although the grain-refinement practice is well established for wrought Al alloys, in the case of foundry alloys such as near eutectic Al-Si alloys, the underlying mechanisms and the use of grain refiners need better understanding. Conventional grain refiners such as Al-5Ti-1B are not effective in grain refining the Al-Si alloys due to the poisoning effect of Si. In this work, we report the results of a newly developed grain refiner, which can effectively grain refine as well as modify eutectic and primary Si in near eutectic Al-Si alloys. Among the material choices, the grain refining response with Al-1Ti-3B master alloy is found to be superior compared to the conventional Al-5Ti-1B master alloy. It was also found that magnesium additions of 0.2 wt pct along with the Al-1Ti-3B master alloy further enhance the near eutectic Al-Si alloy's grain refining efficiency, thus leading to improved bulk mechanical properties. We have found that magnesium essentially scavenges the oxygen present on the surface of nucleant particles, improves wettability, and reduces the agglomeration tendency of boride particles, thereby enhancing grain refining efficiency. It allows the nucleant particles to act as potent and active nucleation sites even at levels as low as 0.2 pct in the Al-1Ti-3B master alloy.

Dynamic particle refinement in SPH: application to free surface flow and non-cohesive soil simulations

NASA Astrophysics Data System (ADS)

Reyes López, Yaidel; Roose, Dirk; Recarey Morfa, Carlos

2013-05-01

In this paper, we present a dynamic refinement algorithm for the smoothed particle Hydrodynamics (SPH) method. An SPH particle is refined by replacing it with smaller daughter particles, which positions are calculated by using a square pattern centered at the position of the refined particle. We determine both the optimal separation and the smoothing distance of the new particles such that the error produced by the refinement in the gradient of the kernel is small and possible numerical instabilities are reduced. We implemented the dynamic refinement procedure into two different models: one for free surface flows, and one for post-failure flow of non-cohesive soil. The results obtained for the test problems indicate that using the dynamic refinement procedure provides a good trade-off between the accuracy and the cost of the simulations.

Firing of pulverized solvent refined coal

DOEpatents

Derbidge, T. Craig; Mulholland, James A.; Foster, Edward P.

1986-01-01

An air-purged burner for the firing of pulverized solvent refined coal is constructed and operated such that the solvent refined coal can be fired without the coking thereof on the burner components. The air-purged burner is designed for the firing of pulverized solvent refined coal in a tangentially fired boiler.

40 CFR 80.1340 - How does a refiner obtain approval as a small refiner?

Code of Federal Regulations, 2012 CFR

2012-07-01

... EPA with appropriate data to correct the record when the company submits its application for small... a small refiner? 80.1340 Section 80.1340 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner...

Practical Advances in Petroleum Processing

NASA Astrophysics Data System (ADS)

Hsu, Chang S.; Robinson, Paul R.

"This comprehensive book by Robinson and Hsu will certainly become the standard text book for the oil refining business...[A] must read for all who are associated with oil refining." - Dr. Walter Fritsch, Senior Vice President Refining, OMV "This book covers a very advanced horizon of petroleum processing technology. For all refiners facing regional and global environmental concerns, and for those who seek a more sophisticated understanding of the refining of petroleum resources, this book has been long in coming." - Mr. Naomasa Kondo, Cosmo Oil Company, Ltd.

Gary Refining Company emerges from Chapter 11 bankruptcy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1986-09-01

On July 24, 1986 Gary Refining Company, Inc. announced that the Reorganization Plan for Gary Refining Company, Inc., Gary Refining Company, and Mesa Refining, Inc. has been approved by the United States bankruptcy Court (District of Colorado). The companies filed for protection from creditors on March 4, 1985 under Chapter 11 of the United States Bankruptcy Code. Payments to creditors are expected to begin upon start-up of the Gary Refining Company (GRC) refinery in Fruita, Colorado after delivery of shale oil from Union Oil's Parachute Creek plant. In the interim, GRC will continue to explore options for possible startup (onmore » a full scale or partial basis) prior to that time.« less

Effect of Grain Refining on Defect Formation in DC Cast Al-Zn-Mg-Cu Alloy Billet

NASA Astrophysics Data System (ADS)

Nadella, Ravi; Eskin, Dmitry; Katgerman, Laurens

In direct chill (DC) casting, the effect of grain refining on the prominent defects such as hot cracking and macrosegregation remains poorly understood, especially for multi-component commercial aluminum alloys. In this work, DC casting experiments were conducted on a 7075 alloy with and without grain refining at two casting speeds. The grain refiner was introduced either in the launder or in the furnace. The concentration profiles of Zn, Cu and Mg, measured along the billet diameter, showed that the increasing casting speed raises the segregation levels but grain refining does not seem to have a noticeable effect. However, hot cracking tendency is significantly reduced with grain refining and it is observed that crack is terminated with the introduction of grain refiner at a lower casting speed. These experimental results are correlated with microstructural observations such as grain size and morphology, and the occurrence of floating grains.

An adaptive embedded mesh procedure for leading-edge vortex flows

NASA Technical Reports Server (NTRS)

Powell, Kenneth G.; Beer, Michael A.; Law, Glenn W.

1989-01-01

A procedure for solving the conical Euler equations on an adaptively refined mesh is presented, along with a method for determining which cells to refine. The solution procedure is a central-difference cell-vertex scheme. The adaptation procedure is made up of a parameter on which the refinement decision is based, and a method for choosing a threshold value of the parameter. The refinement parameter is a measure of mesh-convergence, constructed by comparison of locally coarse- and fine-grid solutions. The threshold for the refinement parameter is based on the curvature of the curve relating the number of cells flagged for refinement to the value of the refinement threshold. Results for three test cases are presented. The test problem is that of a delta wing at angle of attack in a supersonic free-stream. The resulting vortices and shocks are captured efficiently by the adaptive code.

On macromolecular refinement at subatomic resolution withinteratomic scatterers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Adams, Paul D.

2007-11-09

A study of the accurate electron density distribution in molecular crystals at subatomic resolution, better than {approx} 1.0 {angstrom}, requires more detailed models than those based on independent spherical atoms. A tool conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8-1.0 {angstrom}, the number of experimental data is insufficient for the full multipolar model refinement. As an alternative, a simpler model composed of conventional independent spherical atoms augmented by additional scatterers to model bonding effects has been proposed. Refinement of these mixed models for several benchmark datasets gave results comparable in quality withmore » results of multipolar refinement and superior of those for conventional models. Applications to several datasets of both small- and macro-molecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package.« less

On macromolecular refinement at subatomic resolution with interatomic scatterers

PubMed Central

Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Adams, Paul D.; Lunin, Vladimir Y.; Urzhumtsev, Alexandre

2007-01-01

A study of the accurate electron-density distribution in molecular crystals at subatomic resolution (better than ∼1.0 Å) requires more detailed models than those based on independent spherical atoms. A tool that is conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8–1.0 Å, the number of experimental data is insufficient for full multipolar model refinement. As an alternative, a simpler model composed of conventional independent spherical atoms augmented by additional scatterers to model bonding effects has been proposed. Refinement of these mixed models for several benchmark data sets gave results that were comparable in quality with the results of multipolar refinement and superior to those for conventional models. Applications to several data sets of both small molecules and macromolecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package. PMID:18007035

On macromolecular refinement at subatomic resolution with interatomic scatterers.

PubMed

Afonine, Pavel V; Grosse-Kunstleve, Ralf W; Adams, Paul D; Lunin, Vladimir Y; Urzhumtsev, Alexandre

2007-11-01

A study of the accurate electron-density distribution in molecular crystals at subatomic resolution (better than approximately 1.0 A) requires more detailed models than those based on independent spherical atoms. A tool that is conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8-1.0 A, the number of experimental data is insufficient for full multipolar model refinement. As an alternative, a simpler model composed of conventional independent spherical atoms augmented by additional scatterers to model bonding effects has been proposed. Refinement of these mixed models for several benchmark data sets gave results that were comparable in quality with the results of multipolar refinement and superior to those for conventional models. Applications to several data sets of both small molecules and macromolecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package.

Deformable complex network for refining low-resolution X-ray structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Chong; Wang, Qinghua; Ma, Jianpeng, E-mail: jpma@bcm.edu

2015-10-27

A new refinement algorithm called the deformable complex network that combines a novel angular network-based restraint with a deformable elastic network model in the target function has been developed to aid in structural refinement in macromolecular X-ray crystallography. In macromolecular X-ray crystallography, building more accurate atomic models based on lower resolution experimental diffraction data remains a great challenge. Previous studies have used a deformable elastic network (DEN) model to aid in low-resolution structural refinement. In this study, the development of a new refinement algorithm called the deformable complex network (DCN) is reported that combines a novel angular network-based restraint withmore » the DEN model in the target function. Testing of DCN on a wide range of low-resolution structures demonstrated that it constantly leads to significantly improved structural models as judged by multiple refinement criteria, thus representing a new effective refinement tool for low-resolution structural determination.« less

US refining margin trend: austerity continues

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

Should crude oil prices hold near current levels in 1988, US refining margins might improve little, if at all. If crude oil prices rise, margins could blush pink or worse. If they drop, US refiners would still probably not see much margin improvement. In fact, if crude prices fall, they could set off another free fall in products markets and threaten refiner survival. Volatility in refined products markets and low product demand growth are the underlying reasons for caution or pessimism as the new year approaches. Recent directional patterns in refining margins are scrutinized in this issue. This issue alsomore » contains the following: (1) the ED refining netback data for the US Gulf and West Coasts, Rotterdam, and Singapore for late November, 1987; and (2) the ED fuel price/tax series for countries of the Eastern Hemisphere, November, 1987 edition. 4 figures, 6 tables.« less

19 CFR 19.18 - Smelting and refining; allowance for wastage; withdrawal for consumption.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 19 Customs Duties 1 2010-04-01 2010-04-01 false Smelting and refining; allowance for wastage... OF MERCHANDISE THEREIN Smelting and Refining Warehouses § 19.18 Smelting and refining; allowance for... liquidation of the entry for losses on copper, lead, and zinc content of metal-bearing materials, pursuant to...

19 CFR 19.18 - Smelting and refining; allowance for wastage; withdrawal for consumption.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 19 Customs Duties 1 2011-04-01 2011-04-01 false Smelting and refining; allowance for wastage... OF MERCHANDISE THEREIN Smelting and Refining Warehouses § 19.18 Smelting and refining; allowance for... liquidation of the entry for losses on copper, lead, and zinc content of metal-bearing materials, pursuant to...

77 FR 52021 - Proposed CERCLA Administrative Settlement Agreement and Order on Consent for the Mercury Refining...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-28

... and Order on Consent for the Mercury Refining Superfund Site, Towns of Guilderland and Colonie, Albany... Management of Michigan, Inc. (hereafter ``Settling Parties'') pertaining to the Mercury Refining Superfund... Superfund Mercury Refining Superfund Site Special Account, which combined total $79,028.49. Each Settling...

76 FR 61472 - Revised Fiscal Year 2011 Tariff-Rate Quota Allocations for Refined Sugar

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-04

... Allocations for Refined Sugar AGENCY: Office of the United States Trade Representative. ACTION: Notice... (TRQ) for imported refined sugar for entry through November 30, 2011. DATES: Effective Date: October 4... States maintains a tariff-rate quota for imports of refined sugar. Section 404(d)(3) of the Uruguay Round...

7 CFR 1530.104 - Application for a license.

Code of Federal Regulations, 2011 CFR

2011-01-01

... OF AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM... of any co-packer(s); (4) In the case of a refined sugar product, the polarity of the product and the formula proposed by the refiner for calculating the refined sugar in the product; (5) In the case of a...

Principles of minimum cost refining for optimum linerboard strength

Treesearch

Thomas J. Urbanik; Jong Myoung Won

2006-01-01

The mechanical properties of paper at a single basis weight and a single targeted refining freeness level have traditionally been used to compare papers. Understanding the economics of corrugated fiberboard requires a more global characterization of the variation of mechanical properties and refining energy consumption with freeness. The cost of refining energy to...

7 CFR 1530.104 - Application for a license.

Code of Federal Regulations, 2013 CFR

2013-01-01

... OF AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM... of any co-packer(s); (4) In the case of a refined sugar product, the polarity of the product and the formula proposed by the refiner for calculating the refined sugar in the product; (5) In the case of a...

40 CFR 80.1340 - How does a refiner obtain approval as a small refiner?

Code of Federal Regulations, 2014 CFR

2014-07-01

... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner... for small refiner status must be sent to: Attn: MSAT2 Benzene, Mail Stop 6406J, U.S. Environmental Protection Agency, 1200 Pennsylvania Ave., NW., Washington, DC 20460. For commercial delivery: MSAT2 Benzene...

40 CFR 80.1340 - How does a refiner obtain approval as a small refiner?

Code of Federal Regulations, 2011 CFR

2011-07-01

... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner... for small refiner status must be sent to: Attn: MSAT2 Benzene, Mail Stop 6406J, U.S. Environmental Protection Agency, 1200 Pennsylvania Ave., NW., Washington, DC 20460. For commercial delivery: MSAT2 Benzene...

40 CFR 80.1340 - How does a refiner obtain approval as a small refiner?

Code of Federal Regulations, 2013 CFR

2013-07-01

... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner... for small refiner status must be sent to: Attn: MSAT2 Benzene, Mail Stop 6406J, U.S. Environmental Protection Agency, 1200 Pennsylvania Ave., NW., Washington, DC 20460. For commercial delivery: MSAT2 Benzene...

30 CFR 208.4 - Royalty oil sales to eligible refiners.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 2 2010-07-01 2010-07-01 false Royalty oil sales to eligible refiners. 208.4... MANAGEMENT SALE OF FEDERAL ROYALTY OIL General Provisions § 208.4 Royalty oil sales to eligible refiners. (a... and defense. The Secretary will review these items and will determine whether eligible refiners have...

GalaxyRefineComplex: Refinement of protein-protein complex model structures driven by interface repacking.

PubMed

Heo, Lim; Lee, Hasup; Seok, Chaok

2016-08-18

Protein-protein docking methods have been widely used to gain an atomic-level understanding of protein interactions. However, docking methods that employ low-resolution energy functions are popular because of computational efficiency. Low-resolution docking tends to generate protein complex structures that are not fully optimized. GalaxyRefineComplex takes such low-resolution docking structures and refines them to improve model accuracy in terms of both interface contact and inter-protein orientation. This refinement method allows flexibility at the protein interface and in the overall docking structure to capture conformational changes that occur upon binding. Symmetric refinement is also provided for symmetric homo-complexes. This method was validated by refining models produced by available docking programs, including ZDOCK and M-ZDOCK, and was successfully applied to CAPRI targets in a blind fashion. An example of using the refinement method with an existing docking method for ligand binding mode prediction of a drug target is also presented. A web server that implements the method is freely available at http://galaxy.seoklab.org/refinecomplex.

Strengthening and Improving Yield Asymmetry of Magnesium Alloys by Second Phase Particle Refinement Under the Guidance of Integrated Computational Materials Engineering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Dongsheng; Lavender, Curt

2015-05-08

Improving yield strength and asymmetry is critical to expand applications of magnesium alloys in industry for higher fuel efficiency and lower CO 2 production. Grain refinement is an efficient method for strengthening low symmetry magnesium alloys, achievable by precipitate refinement. This study provides guidance on how precipitate engineering will improve mechanical properties through grain refinement. Precipitate refinement for improving yield strengths and asymmetry is simulated quantitatively by coupling a stochastic second phase grain refinement model and a modified polycrystalline crystal viscoplasticity φ-model. Using the stochastic second phase grain refinement model, grain size is quantitatively determined from the precipitate size andmore » volume fraction. Yield strengths, yield asymmetry, and deformation behavior are calculated from the modified φ-model. If the precipitate shape and size remain constant, grain size decreases with increasing precipitate volume fraction. If the precipitate volume fraction is kept constant, grain size decreases with decreasing precipitate size during precipitate refinement. Yield strengths increase and asymmetry approves to one with decreasing grain size, contributed by increasing precipitate volume fraction or decreasing precipitate size.« less

The Influence of Grain Refiners on the Efficiency of Ceramic Foam Filters

NASA Astrophysics Data System (ADS)

Towsey, Nicholas; Schneider, Wolfgang; Krug, Hans-Peter; Hardman, Angela; Keegan, Neil J.

An extensive program of work has been carried out to evaluate the efficiency of ceramic foam filters under carefully controlled conditions. Work reported at previous TMS meetings showed that in the absence of grain refiners, ceramic foam filters have the capacity for high filtration efficiency and consistent, reliable performance. The current phase of the investigation focuses on the impact grain refiner additions have on filter performance. The high filtration efficiencies obtained using 50 or 80ppi CFF's in the absence of grain refiners diminish when Al-3%Ti-1%B grain refiners are added. This, together with the impact of incoming inclusion loading on filter performance and the level of grain refiner addition are considered in detail. The new generation Al-3%Ti-0.15%C grain refiner has also been included. At typical addition levels (1kg/tonne) the effect on filter efficiency is similar to that for TiB2based grain refiners. The work was again conducted on a production scale using AA1050 alloy. Metal quality was determined using LiMCA and PoDFA. Spent filters were also analysed.

REFMAC5 for the refinement of macromolecular crystal structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murshudov, Garib N., E-mail: garib@ysbl.york.ac.uk; Skubák, Pavol; Lebedev, Andrey A.

The general principles behind the macromolecular crystal structure refinement program REFMAC5 are described. This paper describes various components of the macromolecular crystallographic refinement program REFMAC5, which is distributed as part of the CCP4 suite. REFMAC5 utilizes different likelihood functions depending on the diffraction data employed (amplitudes or intensities), the presence of twinning and the availability of SAD/SIRAS experimental diffraction data. To ensure chemical and structural integrity of the refined model, REFMAC5 offers several classes of restraints and choices of model parameterization. Reliable models at resolutions at least as low as 4 Å can be achieved thanks to low-resolution refinement toolsmore » such as secondary-structure restraints, restraints to known homologous structures, automatic global and local NCS restraints, ‘jelly-body’ restraints and the use of novel long-range restraints on atomic displacement parameters (ADPs) based on the Kullback–Leibler divergence. REFMAC5 additionally offers TLS parameterization and, when high-resolution data are available, fast refinement of anisotropic ADPs. Refinement in the presence of twinning is performed in a fully automated fashion. REFMAC5 is a flexible and highly optimized refinement package that is ideally suited for refinement across the entire resolution spectrum encountered in macromolecular crystallography.« less

Separation of Lead from Crude Antimony by Pyro-Refining Process with NaPO3 Addition

NASA Astrophysics Data System (ADS)

Ye, Longgang; Hu, Yuejie; Xia, Zhimei; Chen, Yongming

2016-06-01

The main purpose of this study was to separate lead from crude antimony through an oxidation pyro-refining process and by using sodium metaphosphate as a lead elimination reagent. The process parameters that will affect the refining results were optimized experimentally under controlled conditions, such as the sodium metaphosphate charging dosage, the refining temperature and duration, and the air flow rate, to determine their effect on the lead content in refined antimony and the lead removal rate. A minimum lead content of 0.0522 wt.% and a 98.6% lead removal rate were obtained under the following optimal conditions: W_{{{NaPO}_{{3}} }} = 15% W Sb (where W represents weight), a refining temperature of 800°C, a refining time of 30 min, and an air flow rate of 3 L/min. X-ray diffractometry and scanning electron microscopy showed that high-purity antimony was obtained. The smelting operation is free from smoke or ammonia pollution when using monobasic sodium phosphate or ammonium dihydrogen phosphate as the lead elimination reagent. However, this refining process can also remove a certain amount of sulfur, cobalt, and silicon simultaneously, and smelting results also suggest that sodium metaphosphate can be used as a potential lead elimination reagent for bismuth and copper refining.

i3Drefine software for protein 3D structure refinement and its assessment in CASP10.

PubMed

Bhattacharya, Debswapna; Cheng, Jianlin

2013-01-01

Protein structure refinement refers to the process of improving the qualities of protein structures during structure modeling processes to bring them closer to their native states. Structure refinement has been drawing increasing attention in the community-wide Critical Assessment of techniques for Protein Structure prediction (CASP) experiments since its addition in 8(th) CASP experiment. During the 9(th) and recently concluded 10(th) CASP experiments, a consistent growth in number of refinement targets and participating groups has been witnessed. Yet, protein structure refinement still remains a largely unsolved problem with majority of participating groups in CASP refinement category failed to consistently improve the quality of structures issued for refinement. In order to alleviate this need, we developed a completely automated and computationally efficient protein 3D structure refinement method, i3Drefine, based on an iterative and highly convergent energy minimization algorithm with a powerful all-atom composite physics and knowledge-based force fields and hydrogen bonding (HB) network optimization technique. In the recent community-wide blind experiment, CASP10, i3Drefine (as 'MULTICOM-CONSTRUCT') was ranked as the best method in the server section as per the official assessment of CASP10 experiment. Here we provide the community with free access to i3Drefine software and systematically analyse the performance of i3Drefine in strict blind mode on the refinement targets issued in CASP10 refinement category and compare with other state-of-the-art refinement methods participating in CASP10. Our analysis demonstrates that i3Drefine is only fully-automated server participating in CASP10 exhibiting consistent improvement over the initial structures in both global and local structural quality metrics. Executable version of i3Drefine is freely available at http://protein.rnet.missouri.edu/i3drefine/.

Adaptive Mesh Refinement for Microelectronic Device Design

NASA Technical Reports Server (NTRS)

Cwik, Tom; Lou, John; Norton, Charles

1999-01-01

Finite element and finite volume methods are used in a variety of design simulations when it is necessary to compute fields throughout regions that contain varying materials or geometry. Convergence of the simulation can be assessed by uniformly increasing the mesh density until an observable quantity stabilizes. Depending on the electrical size of the problem, uniform refinement of the mesh may be computationally infeasible due to memory limitations. Similarly, depending on the geometric complexity of the object being modeled, uniform refinement can be inefficient since regions that do not need refinement add to the computational expense. In either case, convergence to the correct (measured) solution is not guaranteed. Adaptive mesh refinement methods attempt to selectively refine the region of the mesh that is estimated to contain proportionally higher solution errors. The refinement may be obtained by decreasing the element size (h-refinement), by increasing the order of the element (p-refinement) or by a combination of the two (h-p refinement). A successful adaptive strategy refines the mesh to produce an accurate solution measured against the correct fields without undue computational expense. This is accomplished by the use of a) reliable a posteriori error estimates, b) hierarchal elements, and c) automatic adaptive mesh generation. Adaptive methods are also useful when problems with multi-scale field variations are encountered. These occur in active electronic devices that have thin doped layers and also when mixed physics is used in the calculation. The mesh needs to be fine at and near the thin layer to capture rapid field or charge variations, but can coarsen away from these layers where field variations smoothen and charge densities are uniform. This poster will present an adaptive mesh refinement package that runs on parallel computers and is applied to specific microelectronic device simulations. Passive sensors that operate in the infrared portion of the spectrum as well as active device simulations that model charge transport and Maxwell's equations will be presented.

40 CFR 80.1339 - Who is not eligible for the provisions for small refiners?

Code of Federal Regulations, 2010 CFR

2010-07-01

... eligible for the hardship provisions for small refiners: (a) A refiner with one or more refineries built... employees or crude capacity is due to operational changes at the refinery or a company sale or... refinery processing units. (e)(1) A small refiner approved under § 80.1340 that subsequently ceases...

Refinement Types ML

DTIC Science & Technology

1994-03-16

105 2.10 Decidability ........ ................................ 116 3 Declaring Refinements of Recursive Data Types 165 3.1...However, when we introduce polymorphic constructors in Chapter 5, tuples will become a polymorphic data type very similar to other polymorphic data types...terminate. 0 Chapter 3 Declaring Refinements of Recursive Data Types 3.1 Introduction The previous chapter defined refinement type inference in terms of

76 FR 61074 - USDA Increases the Fiscal Year 2011 Tariff-Rate Quota for Refined Sugar

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-03

... Quota for Refined Sugar AGENCY: Office of the Secretary, USDA. ACTION: Notice. SUMMARY: The Secretary of Agriculture today announced an increase in the fiscal year (FY) 2011 refined sugar tariff-rate quota (TRQ) of... INFORMATION: A quantity of 22,000 MTRV for sugars, syrups, and molasses (collectively referred to as refined...

40 CFR 80.554 - What compliance options are available to NRLM diesel fuel small refiners?

Code of Federal Regulations, 2011 CFR

2011-07-01

... to NRLM diesel fuel small refiners? 80.554 Section 80.554 Protection of Environment ENVIRONMENTAL... Diesel Fuel; Nonroad, Locomotive, and Marine Diesel Fuel; and ECA Marine Fuel Small Refiner Hardship Provisions § 80.554 What compliance options are available to NRLM diesel fuel small refiners? (a) Option 1: A...

40 CFR 80.554 - What compliance options are available to NRLM diesel fuel small refiners?

Code of Federal Regulations, 2010 CFR

2010-07-01

... to NRLM diesel fuel small refiners? 80.554 Section 80.554 Protection of Environment ENVIRONMENTAL... Diesel Fuel; Nonroad, Locomotive, and Marine Diesel Fuel; and ECA Marine Fuel Small Refiner Hardship Provisions § 80.554 What compliance options are available to NRLM diesel fuel small refiners? (a) Option 1: A...

76 FR 80333 - Seamless Refined Copper Pipe and Tube From Mexico: Extension of Time Limits for the Preliminary...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-23

... DEPARTMENT OF COMMERCE International Trade Administration [A-428-840] Seamless Refined Copper Pipe... antidumping duty order on seamless refined copper pipe and tube from Mexico, covering the period November 22, 2010, to April 30, 2011. See Seamless Refined Copper Pipe and Tube From Mexico: Notice of Initiation of...

Corporate Entrepreneurship Assessment Instrument (CEAI): Refinement and Validation of a Survey Measure

DTIC Science & Technology

2007-03-01

CORPORATE ENTREPRENEURSHIP ASSESSMENT INSTRUMENT (CEAI): REFINEMENT AND VALIDATION OF A SURVEY MEASURE...States Government. AFIT/GIR/ENV/07-M7 CORPORATE ENTREPRENEURSHIP ASSESSMENT INSTRUMENT (CEAI): REFINEMENT AND VALIDATION OF A SURVEY MEASURE...UNLIMITED AFIT/GIR/ENV/07-M7 CORPORATE ENTREPRENEURSHIP ASSESSMENT INSTRUMENT (CEAI): REFINEMENT AND VALIDATION OF A SURVEY MEASURE Michael

76 FR 50285 - Fiscal Year 2012 Tariff-Rate Quota Allocations for Raw Cane Sugar, Refined and Specialty Sugar...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-08-12

... for Raw Cane Sugar, Refined and Specialty Sugar and Sugar-Containing Products AGENCY: Office of the... quantity of the tariff-rate quotas for imported raw cane sugar, refined and specialty sugar and sugar...), the United States maintains tariff-rate quotas (TRQs) for imports of raw cane sugar and refined sugar...

Solidification Based Grain Refinement in Steels

DTIC Science & Technology

2009-07-24

pearlite (See Figure 1). No evidence of the as-cast austenite dendrite structure was observed. The gating system for this sample resides at the thermal...possible nucleating compounds. 3) Extend grain refinement theory and solidification knowledge through experimental data. 4) Determine structure ...refine the structure of a casting through heat treatment. The energy required for grain refining via thermomechanical processes or heat treatment

40 CFR 80.1165 - What are the additional requirements under this subpart for a foreign small refiner?

Code of Federal Regulations, 2010 CFR

2010-07-01

... audits may be by EPA employees or contractors to EPA. (iv) Any documents requested that are related to... interviewing employees. (vii) Any employee of the foreign refiner must be made available for interview by the... service on this agent constitutes service on the foreign refiner or any employee of the foreign refiner...

40 CFR 80.1165 - What are the additional requirements under this subpart for a foreign small refiner?

Code of Federal Regulations, 2011 CFR

2011-07-01

... audits may be by EPA employees or contractors to EPA. (iv) Any documents requested that are related to... interviewing employees. (vii) Any employee of the foreign refiner must be made available for interview by the... service on this agent constitutes service on the foreign refiner or any employee of the foreign refiner...

Coloured Petri Net Refinement Specification and Correctness Proof with Coq

NASA Technical Reports Server (NTRS)

Choppy, Christine; Mayero, Micaela; Petrucci, Laure

2009-01-01

In this work, we address the formalisation of symmetric nets, a subclass of coloured Petri nets, refinement in COQ. We first provide a formalisation of the net models, and of their type refinement in COQ. Then the COQ proof assistant is used to prove the refinement correctness lemma. An example adapted from a protocol example illustrates our work.

Improved cryoEM-Guided Iterative Molecular Dynamics–Rosetta Protein Structure Refinement Protocol for High Precision Protein Structure Prediction

PubMed Central

2016-01-01

Many excellent methods exist that incorporate cryo-electron microscopy (cryoEM) data to constrain computational protein structure prediction and refinement. Previously, it was shown that iteration of two such orthogonal sampling and scoring methods – Rosetta and molecular dynamics (MD) simulations – facilitated exploration of conformational space in principle. Here, we go beyond a proof-of-concept study and address significant remaining limitations of the iterative MD–Rosetta protein structure refinement protocol. Specifically, all parts of the iterative refinement protocol are now guided by medium-resolution cryoEM density maps, and previous knowledge about the native structure of the protein is no longer necessary. Models are identified solely based on score or simulation time. All four benchmark proteins showed substantial improvement through three rounds of the iterative refinement protocol. The best-scoring final models of two proteins had sub-Ångstrom RMSD to the native structure over residues in secondary structure elements. Molecular dynamics was most efficient in refining secondary structure elements and was thus highly complementary to the Rosetta refinement which is most powerful in refining side chains and loop regions. PMID:25883538

Structure refinement of membrane proteins via molecular dynamics simulations.

PubMed

Dutagaci, Bercem; Heo, Lim; Feig, Michael

2018-07-01

A refinement protocol based on physics-based techniques established for water soluble proteins is tested for membrane protein structures. Initial structures were generated by homology modeling and sampled via molecular dynamics simulations in explicit lipid bilayer and aqueous solvent systems. Snapshots from the simulations were selected based on scoring with either knowledge-based or implicit membrane-based scoring functions and averaged to obtain refined models. The protocol resulted in consistent and significant refinement of the membrane protein structures similar to the performance of refinement methods for soluble proteins. Refinement success was similar between sampling in the presence of lipid bilayers and aqueous solvent but the presence of lipid bilayers may benefit the improvement of lipid-facing residues. Scoring with knowledge-based functions (DFIRE and RWplus) was found to be as good as scoring using implicit membrane-based scoring functions suggesting that differences in internal packing is more important than orientations relative to the membrane during the refinement of membrane protein homology models. © 2018 Wiley Periodicals, Inc.

A Comparison of the Behaviour of AlTiB and AlTiC Grain Refiners

NASA Astrophysics Data System (ADS)

Schneider, W.; Kearns, M. A.; McGarry, M. J.; Whitehead, A. J.

AlTiC master alloys present a new alternative to AlTiB grain refiners which have enjoyed pre-eminence in cast houses for several decades. Recent investigations have shown that, under defined casting conditions, AlTiC is a more efficient grain refiner than AlTiB, is less prone to agglomeration and is more resistant to poisoning by Zr, Cr. Moreover it is observed that there are differences in the mechanism of grain refinement for the different alloys. This paper describes the influence of melt temperature and addition rate on the performance of both types of grain refiner in DC casting tests on different wrought alloys. Furthermore the effects of combined additions of the grain refiners and the recycling behaviour of the treated alloys are presented. Results are compared with laboratory test data. Finally, mechanisms of grain refinement are discussed which are consistent with the observed differences in behaviour with AlTiC and AlTiB.

Investigation on temporal evolution of the grain refinement in copper under high strain rate loading via in-situ synchrotron measurement and predictive modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shah, Pooja Nitin; Shin, Yung C.; Sun, Tao

Synchrotron X-rays are integrated with a modified Kolsky tension bar to conduct in situ tracking of the grain refinement mechanism operating during the dynamic deformation of metals. Copper with an initial average grain size of 36 μm is refined to 6.3 μm when loaded at a constant high strain rate of 1200 s -1. The synchrotron measurements revealed the temporal evolution of the grain refinement mechanism in terms of the initiation and rate of refinement throughout the loading test. A multiscale coupled probabilistic cellular automata based recrystallization model has been developed to predict the microstructural evolution occurring during dynamic deformationmore » processes. The model accurately predicts the initiation of the grain refinement mechanism with a predicted final average grain size of 2.4 μm. As a result, the model also accurately predicts the temporal evolution in terms of the initiation and extent of refinement when compared with the experimental results.« less

Investigation on temporal evolution of the grain refinement in copper under high strain rate loading via in-situ synchrotron measurement and predictive modeling

DOE PAGES

Shah, Pooja Nitin; Shin, Yung C.; Sun, Tao

2017-10-03

Synchrotron X-rays are integrated with a modified Kolsky tension bar to conduct in situ tracking of the grain refinement mechanism operating during the dynamic deformation of metals. Copper with an initial average grain size of 36 μm is refined to 6.3 μm when loaded at a constant high strain rate of 1200 s -1. The synchrotron measurements revealed the temporal evolution of the grain refinement mechanism in terms of the initiation and rate of refinement throughout the loading test. A multiscale coupled probabilistic cellular automata based recrystallization model has been developed to predict the microstructural evolution occurring during dynamic deformationmore » processes. The model accurately predicts the initiation of the grain refinement mechanism with a predicted final average grain size of 2.4 μm. As a result, the model also accurately predicts the temporal evolution in terms of the initiation and extent of refinement when compared with the experimental results.« less

Post-treatment mechanical refining as a method to improve overall sugar recovery of steam pretreated hybrid poplar.

PubMed

Dou, Chang; Ewanick, Shannon; Bura, Renata; Gustafson, Rick

2016-05-01

This study investigates the effect of mechanical refining to improve the sugar yield from biomass processed under a wide range of steam pretreatment conditions. Hybrid poplar chips were steam pretreated using six different conditions with or without SO2. The resulting water insoluble fractions were subjected to mechanical refining. After refining, poplar pretreated at 205°C for 10min without SO2 obtained a 32% improvement in enzymatic hydrolysis and achieved similar overall monomeric sugar recovery (539kg/tonne) to samples pretreated with SO2. Refining did not improve hydrolyzability of samples pretreated at more severe conditions, nor did it improve the overall sugar recovery. By maximizing overall sugar recovery, refining could partially decouple the pretreatment from other unit operations, and enable the use of low temperature, non-sulfur pretreatment conditions. The study demonstrates the possibility of using post-treatment refining to accommodate potential pretreatment process upsets without sacrificing sugar yields. Copyright © 2016 Elsevier Ltd. All rights reserved.

Refined geometric transition and qq-characters

NASA Astrophysics Data System (ADS)

Kimura, Taro; Mori, Hironori; Sugimoto, Yuji

2018-01-01

We show the refinement of the prescription for the geometric transition in the refined topological string theory and, as its application, discuss a possibility to describe qq-characters from the string theory point of view. Though the suggested way to operate the refined geometric transition has passed through several checks, it is additionally found in this paper that the presence of the preferred direction brings a nontrivial effect. We provide the modified formula involving this point. We then apply our prescription of the refined geometric transition to proposing the stringy description of doubly quantized Seiberg-Witten curves called qq-characters in certain cases.

Properties of Base Stocks Obtained from Used Engine Oils by Acid/Clay Re-refining (Proprietes des Stocks de Base Obtenus par Regeneration des Huiles a Moteur Usees par le Procede de Traitement a l’Acide et a la Terre),

DTIC Science & Technology

1980-09-01

Research Conseil national Council Canada de recherches Canada LEY EL < PROPERTIES OF BASE STOCKS OBTAINED FROM USED ENGINE OILS BY ACID /CLAY RE-REFINING DTIC...MECHANICAL ENGINEERING REPORT Canad NC MP75 NRC NO. 18719 PROPERTIES OF BASE STOCKS OBTAINED FROM USED ENGINE OILS BY ACID /CLAY RE-REFINING (PROPRIETES...refined Base Stock ..................................... 10 3 Physical Test Data of Acid /Clay Process - Re-refined Base Stock Oils ............ 11 4

Unstructured Euler flow solutions using hexahedral cell refinement

NASA Technical Reports Server (NTRS)

Melton, John E.; Cappuccio, Gelsomina; Thomas, Scott D.

1991-01-01

An attempt is made to extend grid refinement into three dimensions by using unstructured hexahedral grids. The flow solver is developed using the TIGER (topologically Independent Grid, Euler Refinement) as the starting point. The program uses an unstructured hexahedral mesh and a modified version of the Jameson four-stage, finite-volume Runge-Kutta algorithm for integration of the Euler equations. The unstructured mesh allows for local refinement appropriate for each freestream condition, thereby concentrating mesh cells in the regions of greatest interest. This increases the computational efficiency because the refinement is not required to extend throughout the entire flow field.

Gross wood characteristics affecting properties of handsheets made from loblolly pine refiner groundwood

Treesearch

Charles W. McMillin

1968-01-01

Specific refining energy and gross wood properties accounted for as much as 90% of the total variation in strength of handsheets made from 96 pulps disk-refined from chips of varying characteristics. Burst, tear, and breaking length were increased by applying high specific refining energy and using fast-grown wood of high latewood content but of relatively low density...

75 FR 50796 - Fiscal Year 2011 Tariff-Rate Quota Allocations for Raw Cane Sugar, Refined and Specialty Sugar...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-17

... for Raw Cane Sugar, Refined and Specialty Sugar, and Sugar-Containing Products AGENCY: Office of the... quantity of the tariff-rate quotas for imported raw cane sugar, refined and specialty sugar, and sugar... imports of raw cane sugar and refined sugar. Pursuant to Additional U.S. Note 8 to Chapter 17 of the HTS...

40 CFR 80.1338 - What criteria must be met to qualify as a small refiner for the gasoline benzene requirements of...

Code of Federal Regulations, 2010 CFR

2010-07-01

... as a small refiner for the gasoline benzene requirements of this subpart? 80.1338 Section 80.1338... FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner Provisions § 80.1338 What criteria must be met to qualify as a small refiner for the gasoline benzene requirements of this subpart? (a) A small...

40 CFR 80.1338 - What criteria must be met to qualify as a small refiner for the gasoline benzene requirements of...

Code of Federal Regulations, 2013 CFR

2013-07-01

... as a small refiner for the gasoline benzene requirements of this subpart? 80.1338 Section 80.1338... FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner Provisions § 80.1338 What criteria must be met to qualify as a small refiner for the gasoline benzene requirements of this subpart? (a) A small...

40 CFR 80.1338 - What criteria must be met to qualify as a small refiner for the gasoline benzene requirements of...

Code of Federal Regulations, 2012 CFR

2012-07-01

... as a small refiner for the gasoline benzene requirements of this subpart? 80.1338 Section 80.1338... FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner Provisions § 80.1338 What criteria must be met to qualify as a small refiner for the gasoline benzene requirements of this subpart? (a) A small...

40 CFR 80.1338 - What criteria must be met to qualify as a small refiner for the gasoline benzene requirements of...

Code of Federal Regulations, 2011 CFR

2011-07-01

... as a small refiner for the gasoline benzene requirements of this subpart? 80.1338 Section 80.1338... FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner Provisions § 80.1338 What criteria must be met to qualify as a small refiner for the gasoline benzene requirements of this subpart? (a) A small...

40 CFR 80.1338 - What criteria must be met to qualify as a small refiner for the gasoline benzene requirements of...

Code of Federal Regulations, 2014 CFR

2014-07-01

... as a small refiner for the gasoline benzene requirements of this subpart? 80.1338 Section 80.1338... FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner Provisions § 80.1338 What criteria must be met to qualify as a small refiner for the gasoline benzene requirements of this subpart? (a) A small...

Effects of varying refiner pressure on the machanical properties of loblolly pine fibres

Treesearch

Les Groom; Timothy Rials; Rebecca Snell

2000-01-01

Loblolly pine chips, separated into mature and juvenile portions, were refined at three pressures (4, 8, and 12 bar) in a single disc refiner at the BioComposites Centre. Fibres were dried in a flash drier to a moisture content of approximately 12 percent. The mechanical properties of single fibres from each refining pressure were determined using a tensile strength...

i3Drefine Software for Protein 3D Structure Refinement and Its Assessment in CASP10

PubMed Central

Bhattacharya, Debswapna; Cheng, Jianlin

2013-01-01

Protein structure refinement refers to the process of improving the qualities of protein structures during structure modeling processes to bring them closer to their native states. Structure refinement has been drawing increasing attention in the community-wide Critical Assessment of techniques for Protein Structure prediction (CASP) experiments since its addition in 8th CASP experiment. During the 9th and recently concluded 10th CASP experiments, a consistent growth in number of refinement targets and participating groups has been witnessed. Yet, protein structure refinement still remains a largely unsolved problem with majority of participating groups in CASP refinement category failed to consistently improve the quality of structures issued for refinement. In order to alleviate this need, we developed a completely automated and computationally efficient protein 3D structure refinement method, i3Drefine, based on an iterative and highly convergent energy minimization algorithm with a powerful all-atom composite physics and knowledge-based force fields and hydrogen bonding (HB) network optimization technique. In the recent community-wide blind experiment, CASP10, i3Drefine (as ‘MULTICOM-CONSTRUCT’) was ranked as the best method in the server section as per the official assessment of CASP10 experiment. Here we provide the community with free access to i3Drefine software and systematically analyse the performance of i3Drefine in strict blind mode on the refinement targets issued in CASP10 refinement category and compare with other state-of-the-art refinement methods participating in CASP10. Our analysis demonstrates that i3Drefine is only fully-automated server participating in CASP10 exhibiting consistent improvement over the initial structures in both global and local structural quality metrics. Executable version of i3Drefine is freely available at http://protein.rnet.missouri.edu/i3drefine/. PMID:23894517

Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borbulevych, Oleg Y.; Plumley, Joshua A.; Martin, Roger I.

2014-05-01

Semiempirical quantum-chemical X-ray macromolecular refinement using the program DivCon integrated with PHENIX is described. Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule and any covalently bound ligand(s). The ligand stereochemical restraint file (CIF) requires a priori understanding of the ligand geometry within the active site, and creation of the CIF is often an error-prone process owing to the great variety of potential ligand chemistry and structure. Stereochemical restraints have been replaced with more robust functionals through the integration of the linear-scaling, semiempirical quantum-mechanics (SE-QM)more » program DivCon with the PHENIX X-ray refinement engine. The PHENIX/DivCon package has been thoroughly validated on a population of 50 protein–ligand Protein Data Bank (PDB) structures with a range of resolutions and chemistry. The PDB structures used for the validation were originally refined utilizing various refinement packages and were published within the past five years. PHENIX/DivCon does not utilize CIF(s), link restraints and other parameters for refinement and hence it does not make as many a priori assumptions about the model. Across the entire population, the method results in reasonable ligand geometries and low ligand strains, even when the original refinement exhibited difficulties, indicating that PHENIX/DivCon is applicable to both single-structure and high-throughput crystallography.« less

Empirical Analysis and Refinement of Expert System Knowledge Bases

DTIC Science & Technology

1988-08-31

refinement. Both a simulated case generation program, and a random rule basher were developed to enhance rule refinement experimentation. *Substantial...the second fiscal year 88 objective was fully met. Rule Refinement System Simulated Rule Basher Case Generator Stored Cases Expert System Knowledge...generated until the rule is satisfied. Cases may be randomly generated for a given rule or hypothesis. Rule Basher Given that one has a correct

An adaptive mesh-moving and refinement procedure for one-dimensional conservation laws

NASA Technical Reports Server (NTRS)

Biswas, Rupak; Flaherty, Joseph E.; Arney, David C.

1993-01-01

We examine the performance of an adaptive mesh-moving and /or local mesh refinement procedure for the finite difference solution of one-dimensional hyperbolic systems of conservation laws. Adaptive motion of a base mesh is designed to isolate spatially distinct phenomena, and recursive local refinement of the time step and cells of the stationary or moving base mesh is performed in regions where a refinement indicator exceeds a prescribed tolerance. These adaptive procedures are incorporated into a computer code that includes a MacCormack finite difference scheme wih Davis' artificial viscosity model and a discretization error estimate based on Richardson's extrapolation. Experiments are conducted on three problems in order to qualify the advantages of adaptive techniques relative to uniform mesh computations and the relative benefits of mesh moving and refinement. Key results indicate that local mesh refinement, with and without mesh moving, can provide reliable solutions at much lower computational cost than possible on uniform meshes; that mesh motion can be used to improve the results of uniform mesh solutions for a modest computational effort; that the cost of managing the tree data structure associated with refinement is small; and that a combination of mesh motion and refinement reliably produces solutions for the least cost per unit accuracy.

Assessing food allergy risks from residual peanut protein in highly refined vegetable oil.

PubMed

Blom, W Marty; Kruizinga, Astrid G; Rubingh, Carina M; Remington, Ben C; Crevel, René W R; Houben, Geert F

2017-08-01

Refined vegetable oils including refined peanut oil are widely used in foods. Due to shared production processes, refined non-peanut vegetable oils can contain residual peanut proteins. We estimated the predicted number of allergic reactions to residual peanut proteins using probabilistic risk assessment applied to several scenarios involving food products made with vegetable oils. Variables considered were: a) the estimated production scale of refined peanut oil, b) estimated cross-contact between refined vegetable oils during production, c) the proportion of fat in representative food products and d) the peanut protein concentration in refined peanut oil. For all products examined the predicted risk of objective allergic reactions in peanut-allergic users of the food products was extremely low. The number of predicted reactions ranged depending on the model from a high of 3 per 1000 eating occasions (Weibull) to no reactions (LogNormal). Significantly, all reactions were predicted for allergen intakes well below the amounts reported for the most sensitive individual described in the clinical literature. We conclude that the health risk from cross-contact between vegetable oils and refined peanut oil is negligible. None of the food products would warrant precautionary labelling for peanut according to the VITAL ® programme of the Allergen Bureau. Copyright © 2017 Elsevier Ltd. All rights reserved.

Adaptive mesh refinement and load balancing based on multi-level block-structured Cartesian mesh

NASA Astrophysics Data System (ADS)

Misaka, Takashi; Sasaki, Daisuke; Obayashi, Shigeru

2017-11-01

We developed a framework for a distributed-memory parallel computer that enables dynamic data management for adaptive mesh refinement and load balancing. We employed simple data structure of the building cube method (BCM) where a computational domain is divided into multi-level cubic domains and each cube has the same number of grid points inside, realising a multi-level block-structured Cartesian mesh. Solution adaptive mesh refinement, which works efficiently with the help of the dynamic load balancing, was implemented by dividing cubes based on mesh refinement criteria. The framework was investigated with the Laplace equation in terms of adaptive mesh refinement, load balancing and the parallel efficiency. It was then applied to the incompressible Navier-Stokes equations to simulate a turbulent flow around a sphere. We considered wall-adaptive cube refinement where a non-dimensional wall distance y+ near the sphere is used for a criterion of mesh refinement. The result showed the load imbalance due to y+ adaptive mesh refinement was corrected by the present approach. To utilise the BCM framework more effectively, we also tested a cube-wise algorithm switching where an explicit and implicit time integration schemes are switched depending on the local Courant-Friedrichs-Lewy (CFL) condition in each cube.

Reformulated Gasoline Market Affected Refiners Differently, 1995

EIA Publications

1996-01-01

This article focuses on the costs of producing reformulated gasoline (RFG) as experienced by different types of refiners and on how these refiners fared this past summer, given the prices for RFG at the refinery gate.

A Refined Cauchy-Schwarz Inequality

ERIC Educational Resources Information Center

Mercer, Peter R.

2007-01-01

The author presents a refinement of the Cauchy-Schwarz inequality. He shows his computations in which refinements of the triangle inequality and its reverse inequality are obtained for nonzero x and y in a normed linear space.

On macromolecular refinement at subatomic resolution with interatomic scatterers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Afonine, Pavel V., E-mail: pafonine@lbl.gov; Grosse-Kunstleve, Ralf W.; Adams, Paul D.

2007-11-01

Modelling deformation electron density using interatomic scatters is simpler than multipolar methods, produces comparable results at subatomic resolution and can easily be applied to macromolecules. A study of the accurate electron-density distribution in molecular crystals at subatomic resolution (better than ∼1.0 Å) requires more detailed models than those based on independent spherical atoms. A tool that is conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8–1.0 Å, the number of experimental data is insufficient for full multipolar model refinement. As an alternative, a simpler model composed of conventional independent spherical atoms augmented bymore » additional scatterers to model bonding effects has been proposed. Refinement of these mixed models for several benchmark data sets gave results that were comparable in quality with the results of multipolar refinement and superior to those for conventional models. Applications to several data sets of both small molecules and macromolecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package.« less

Improving the accuracy of macromolecular structure refinement at 7 Å resolution.

PubMed

Brunger, Axel T; Adams, Paul D; Fromme, Petra; Fromme, Raimund; Levitt, Michael; Schröder, Gunnar F

2012-06-06

In X-ray crystallography, molecular replacement and subsequent refinement is challenging at low resolution. We compared refinement methods using synchrotron diffraction data of photosystem I at 7.4 Å resolution, starting from different initial models with increasing deviations from the known high-resolution structure. Standard refinement spoiled the initial models, moving them further away from the true structure and leading to high R(free)-values. In contrast, DEN refinement improved even the most distant starting model as judged by R(free), atomic root-mean-square differences to the true structure, significance of features not included in the initial model, and connectivity of electron density. The best protocol was DEN refinement with initial segmented rigid-body refinement. For the most distant initial model, the fraction of atoms within 2 Å of the true structure improved from 24% to 60%. We also found a significant correlation between R(free) values and the accuracy of the model, suggesting that R(free) is useful even at low resolution. Copyright © 2012 Elsevier Ltd. All rights reserved.

Optimization of palm oil physical refining process for reduction of 3-monochloropropane-1,2-diol (3-MCPD) ester formation.

PubMed

Zulkurnain, Musfirah; Lai, Oi Ming; Tan, Soo Choon; Abdul Latip, Razam; Tan, Chin Ping

2013-04-03

The reduction of 3-monochloropropane-1,2-diol (3-MCPD) ester formation in refined palm oil was achieved by incorporation of additional processing steps in the physical refining process to remove chloroester precursors prior to the deodorization step. The modified refining process was optimized for the least 3-MCPD ester formation and acceptable refined palm oil quality using response surface methodology (RSM) with five processing parameters: water dosage, phosphoric acid dosage, degumming temperature, activated clay dosage, and deodorization temperature. The removal of chloroester precursors was largely accomplished by increasing the water dosage, while the reduction of 3-MCPD esters was a compromise in oxidative stability and color of the refined palm oil because some factors such as acid dosage, degumming temperature, and deodorization temperature showed contradictory effects. The optimization resulted in 87.2% reduction of 3-MCPD esters from 2.9 mg/kg in the conventional refining process to 0.4 mg/kg, with color and oil stability index values of 2.4 R and 14.3 h, respectively.

K-Means Subject Matter Expert Refined Topic Model Methodology

DTIC Science & Technology

2017-01-01

Refined Topic Model Methodology Topic Model Estimation via K-Means U.S. Army TRADOC Analysis Center-Monterey 700 Dyer Road...January 2017 K-means Subject Matter Expert Refined Topic Model Methodology Topic Model Estimation via K-Means Theodore T. Allen, Ph.D. Zhenhuan...Matter Expert Refined Topic Model Methodology Topic Model Estimation via K-means 5a. CONTRACT NUMBER W9124N-15-P-0022 5b. GRANT NUMBER 5c

Impact of Environmental Compliance Costs on U.S. Refining Profitability 1995-2001

EIA Publications

2003-01-01

This report assesses the effects of pollution abatement requirements on the financial performance of U.S. petroleum refining and marketing operations during the 1995 to 2001 period. This study is a follow-up to the October 1997 publication entitled The Impact of Environmental Compliance Costs on U.S. Refining Profitability, that focused on the financial impacts of U.S. refining pollution abatement investment requirements in the 1988 to1995 period.

CERA; Refiners can cope with CAA requirements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1992-02-17

This paper reports on a study conducted for the Department of Energy which predicts initial reformulated gasoline requirements in 1995 won't pose significant technical problems for U.S. refiners. But nearly all refiners will have to make added investments. Cambridge Energy Research Associates (CERA) prepared the study for DOE on critical issues affecting refiners and U.S. product supplies in the 1990s, particularly the effects of the 1990 Clean Air Act (CAA) amendments.

A grid-enabled web service for low-resolution crystal structure refinement.

PubMed

O'Donovan, Daniel J; Stokes-Rees, Ian; Nam, Yunsun; Blacklow, Stephen C; Schröder, Gunnar F; Brunger, Axel T; Sliz, Piotr

2012-03-01

Deformable elastic network (DEN) restraints have proved to be a powerful tool for refining structures from low-resolution X-ray crystallographic data sets. Unfortunately, optimal refinement using DEN restraints requires extensive calculations and is often hindered by a lack of access to sufficient computational resources. The DEN web service presented here intends to provide structural biologists with access to resources for running computationally intensive DEN refinements in parallel on the Open Science Grid, the US cyberinfrastructure. Access to the grid is provided through a simple and intuitive web interface integrated into the SBGrid Science Portal. Using this portal, refinements combined with full parameter optimization that would take many thousands of hours on standard computational resources can now be completed in several hours. An example of the successful application of DEN restraints to the human Notch1 transcriptional complex using the grid resource, and summaries of all submitted refinements, are presented as justification.

Production of a refined biooil derived by fast pyrolysis of chicken manure with chemical and physical characteristics close to those of fossil fuels.

PubMed

Monreal, Carlos M; Schnitzer, Morris

2011-01-01

The chemical and physical properties of raw biooils prevent their direct use in combustion engines. We processed raw pyrolytic biooil derived from chicken manure to yield a colorless refined biooil with diesel qualities. Chemical characterization of the refined biooil involved elemental and several spectroscopic analyses. The physical measurements employed were viscosity, density and heat of combustion. The elemental composition (% wt/wt) of the refined biooil was 82.7 % C, 15.3 % H, 0.2 % N and 1.8 % O, no S. Its viscosity was 0.006 Pa.s and a heat of combustion of 43 MJ kg(-1). The refined biooil fraction contains n-alkanes, ranging from n-C(14) to n-C(27), alkenes varying from C(10:1) to C(22:1), and long-chain alcohols. The refined biooil makes a good diesel fuel due to its chemical and physical properties.

Magnesium Recycling of Partially Oxidized, Mixed Magnesium-Aluminum Scrap through Combined Refining and Solid Oxide Membrane Electrolysis Processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xiaofei Guan; Peter A. Zink; Uday B. Pal

2012-01-01

Pure magnesium (Mg) is recycled from 19g of partially oxidized 50.5wt.% Mg-Aluminum (Al) alloy. During the refining process, potentiodynamic scans (PDS) were performed to determine the electrorefining potential for magnesium. The PDS show that the electrorefining potential increases over time as the magnesium content inside the Mg-Al scrap decreases. Up to 100% percent of magnesium is refined from the Mg-Al scrap by a novel refining process of dissolving magnesium and its oxide into a flux followed by vapor phase removal of dissolved magnesium and subsequently condensing the magnesium vapor. The solid oxide membrane (SOM) electrolysis process is employed in themore » refining system to enable additional recycling of magnesium from magnesium oxide (MgO) in the partially oxidized Mg-Al scrap. The combination of the refining and SOM processes yields 7.4g of pure magnesium.« less

Acute, subchronic, and developmental toxicological properties of lubricating oil base stocks.

PubMed

Dalbey, Walden E; McKee, Richard H; Goyak, Katy Olsavsky; Biles, Robert W; Murray, Jay; White, Russell

2014-01-01

Lubricating oil base stocks (LOBs) are substances used in the manufacture of finished lubricants and greases. They are produced from residue remaining after atmospheric distillation of crude oil that is subsequently fractionated by vacuum distillation and additional refining steps. Initial LOB streams that have been produced by vacuum distillation but not further refined may contain polycyclic aromatic compounds (PACs) and may present carcinogenic hazards. In modern refineries, LOBs are further refined by multistep processes including solvent extraction and/or hydrogen treatment to reduce the levels of PACs and other undesirable constituents. Thus, mildly (insufficiently) refined LOBs are potentially more hazardous than more severely (sufficiently) refined LOBs. This article discusses the evaluation of LOBs using statistical models based on content of PACs; these models indicate that insufficiently refined LOBs (potentially carcinogenic LOBs) can also produce systemic and developmental effects with repeated dermal exposure. Experimental data were also obtained in ten 13-week dermal studies in rats, eight 4-week dermal studies in rabbits, and seven dermal developmental toxicity studies with sufficiently refined LOBs (noncarcinogenic and commonly marketed) in which no observed adverse effect levels for systemic toxicity and developmental toxicity were 1000 to 2000 mg/kg/d with dermal exposures, typically the highest dose tested. Results in both oral and inhalation developmental toxicity studies were similar. This absence of toxicologically relevant findings was consistent with lower PAC content of sufficiently refined LOBs. Based on data on reproductive organs with repeated dosing and parameters in developmental toxicity studies, sufficiently refined LOBs are likely to have little, if any, effect on reproductive parameters.

40 CFR 80.330 - What are the sampling and testing requirements for refiners and importers?

Code of Federal Regulations, 2010 CFR

2010-07-01

... an exemption under this section, upon notification from EPA, the refiner's exemption will be void ab initio. (b) Sampling methods. For purposes of paragraph (a) of this section, refiners and importers shall...

40 CFR 80.1339 - Who is not eligible for the provisions for small refiners?

Code of Federal Regulations, 2014 CFR

2014-07-01

... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner... section, the refiner may not generate gasoline benzene credits under § 80.1275(b)(3) for any of its...

40 CFR 80.1339 - Who is not eligible for the provisions for small refiners?

Code of Federal Regulations, 2011 CFR

2011-07-01

... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner... section, the refiner may not generate gasoline benzene credits under § 80.1275(b)(3) for any of its...

40 CFR 80.1339 - Who is not eligible for the provisions for small refiners?

Code of Federal Regulations, 2013 CFR

2013-07-01

... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Small Refiner... section, the refiner may not generate gasoline benzene credits under § 80.1275(b)(3) for any of its...

40 CFR 80.330 - What are the sampling and testing requirements for refiners and importers?

Code of Federal Regulations, 2013 CFR

2013-07-01

... an exemption under this section, upon notification from EPA, the refiner's exemption will be void ab initio. (b) Sampling methods. For purposes of paragraph (a) of this section, refiners and importers shall...

40 CFR 80.330 - What are the sampling and testing requirements for refiners and importers?

Code of Federal Regulations, 2011 CFR

2011-07-01

... an exemption under this section, upon notification from EPA, the refiner's exemption will be void ab initio. (b) Sampling methods. For purposes of paragraph (a) of this section, refiners and importers shall...

40 CFR 80.330 - What are the sampling and testing requirements for refiners and importers?

Code of Federal Regulations, 2012 CFR

2012-07-01

... an exemption under this section, upon notification from EPA, the refiner's exemption will be void ab initio. (b) Sampling methods. For purposes of paragraph (a) of this section, refiners and importers shall...

40 CFR 80.330 - What are the sampling and testing requirements for refiners and importers?

Code of Federal Regulations, 2014 CFR

2014-07-01

... an exemption under this section, upon notification from EPA, the refiner's exemption will be void ab initio. (b) Sampling methods. For purposes of paragraph (a) of this section, refiners and importers shall...

Finite element mesh refinement criteria for stress analysis

NASA Technical Reports Server (NTRS)

Kittur, Madan G.; Huston, Ronald L.

1990-01-01

This paper discusses procedures for finite-element mesh selection and refinement. The objective is to improve accuracy. The procedures are based on (1) the minimization of the stiffness matrix race (optimizing node location); (2) the use of h-version refinement (rezoning, element size reduction, and increasing the number of elements); and (3) the use of p-version refinement (increasing the order of polynomial approximation of the elements). A step-by-step procedure of mesh selection, improvement, and refinement is presented. The criteria for 'goodness' of a mesh are based on strain energy, displacement, and stress values at selected critical points of a structure. An analysis of an aircraft lug problem is presented as an example.

Process for solvent refining of coal using a denitrogenated and dephenolated solvent

DOEpatents

Garg, Diwakar; Givens, Edwin N.; Schweighardt, Frank K.

1984-01-01

A process is disclosed for the solvent refining of non-anthracitic coal at elevated temperatures and pressure in a hydrogen atmosphere using a hydrocarbon solvent which before being recycled in the solvent refining process is subjected to chemical treatment to extract substantially all nitrogenous and phenolic constituents from the solvent so as to improve the conversion of coal and the production of oil in the solvent refining process. The solvent refining process can be either thermal or catalytic. The extraction of nitrogenous compounds can be performed by acid contact such as hydrogen chloride or fluoride treatment, while phenolic extraction can be performed by caustic contact or contact with a mixture of silica and alumina.

ADAPTIVE TETRAHEDRAL GRID REFINEMENT AND COARSENING IN MESSAGE-PASSING ENVIRONMENTS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hallberg, J.; Stagg, A.

2000-10-01

A grid refinement and coarsening scheme has been developed for tetrahedral and triangular grid-based calculations in message-passing environments. The element adaption scheme is based on an edge bisection of elements marked for refinement by an appropriate error indicator. Hash-table/linked-list data structures are used to store nodal and element formation. The grid along inter-processor boundaries is refined and coarsened consistently with the update of these data structures via MPI calls. The parallel adaption scheme has been applied to the solution of a transient, three-dimensional, nonlinear, groundwater flow problem. Timings indicate efficiency of the grid refinement process relative to the flow solvermore » calculations.« less

An object-oriented approach for parallel self adaptive mesh refinement on block structured grids

NASA Technical Reports Server (NTRS)

Lemke, Max; Witsch, Kristian; Quinlan, Daniel

1993-01-01

Self-adaptive mesh refinement dynamically matches the computational demands of a solver for partial differential equations to the activity in the application's domain. In this paper we present two C++ class libraries, P++ and AMR++, which significantly simplify the development of sophisticated adaptive mesh refinement codes on (massively) parallel distributed memory architectures. The development is based on our previous research in this area. The C++ class libraries provide abstractions to separate the issues of developing parallel adaptive mesh refinement applications into those of parallelism, abstracted by P++, and adaptive mesh refinement, abstracted by AMR++. P++ is a parallel array class library to permit efficient development of architecture independent codes for structured grid applications, and AMR++ provides support for self-adaptive mesh refinement on block-structured grids of rectangular non-overlapping blocks. Using these libraries, the application programmers' work is greatly simplified to primarily specifying the serial single grid application and obtaining the parallel and self-adaptive mesh refinement code with minimal effort. Initial results for simple singular perturbation problems solved by self-adaptive multilevel techniques (FAC, AFAC), being implemented on the basis of prototypes of the P++/AMR++ environment, are presented. Singular perturbation problems frequently arise in large applications, e.g. in the area of computational fluid dynamics. They usually have solutions with layers which require adaptive mesh refinement and fast basic solvers in order to be resolved efficiently.

Re-refinement from deposited X-ray data can deliver improved models for most PDB entries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joosten, Robbie P.; Womack, Thomas; Vriend, Gert, E-mail: vriend@cmbi.ru.nl

2009-02-01

An evaluation of validation and real-space intervention possibilities for improving existing automated (re-)refinement methods. The deposition of X-ray data along with the customary structural models defining PDB entries makes it possible to apply large-scale re-refinement protocols to these entries, thus giving users the benefit of improvements in X-ray methods that have occurred since the structure was deposited. Automated gradient refinement is an effective method to achieve this goal, but real-space intervention is most often required in order to adequately address problems detected by structure-validation software. In order to improve the existing protocol, automated re-refinement was combined with structure validation andmore » difference-density peak analysis to produce a catalogue of problems in PDB entries that are amenable to automatic correction. It is shown that re-refinement can be effective in producing improvements, which are often associated with the systematic use of the TLS parameterization of B factors, even for relatively new and high-resolution PDB entries, while the accompanying manual or semi-manual map analysis and fitting steps show good prospects for eventual automation. It is proposed that the potential for simultaneous improvements in methods and in re-refinement results be further encouraged by broadening the scope of depositions to include refinement metadata and ultimately primary rather than reduced X-ray data.« less

Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.

PubMed

Borbulevych, Oleg Y; Plumley, Joshua A; Martin, Roger I; Merz, Kenneth M; Westerhoff, Lance M

2014-05-01

Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule and any covalently bound ligand(s). The ligand stereochemical restraint file (CIF) requires a priori understanding of the ligand geometry within the active site, and creation of the CIF is often an error-prone process owing to the great variety of potential ligand chemistry and structure. Stereochemical restraints have been replaced with more robust functionals through the integration of the linear-scaling, semiempirical quantum-mechanics (SE-QM) program DivCon with the PHENIX X-ray refinement engine. The PHENIX/DivCon package has been thoroughly validated on a population of 50 protein-ligand Protein Data Bank (PDB) structures with a range of resolutions and chemistry. The PDB structures used for the validation were originally refined utilizing various refinement packages and were published within the past five years. PHENIX/DivCon does not utilize CIF(s), link restraints and other parameters for refinement and hence it does not make as many a priori assumptions about the model. Across the entire population, the method results in reasonable ligand geometries and low ligand strains, even when the original refinement exhibited difficulties, indicating that PHENIX/DivCon is applicable to both single-structure and high-throughput crystallography.

40 CFR 80.1342 - What compliance options are available to small refiners under this subpart?

Code of Federal Regulations, 2014 CFR

2014-07-01

... Benzene Small Refiner Provisions § 80.1342 What compliance options are available to small refiners under... this section must comply with the applicable benzene standards at § 80.1230 beginning with the first...

40 CFR 80.1342 - What compliance options are available to small refiners under this subpart?

Code of Federal Regulations, 2011 CFR

2011-07-01

... Benzene Small Refiner Provisions § 80.1342 What compliance options are available to small refiners under... this section must comply with the applicable benzene standards at § 80.1230 beginning with the first...

40 CFR 80.1342 - What compliance options are available to small refiners under this subpart?

Code of Federal Regulations, 2013 CFR

2013-07-01

... Benzene Small Refiner Provisions § 80.1342 What compliance options are available to small refiners under... this section must comply with the applicable benzene standards at § 80.1230 beginning with the first...

Application of DEN refinement and automated model building to a difficult case of molecular-replacement phasing: the structure of a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum.

PubMed

Brunger, Axel T; Das, Debanu; Deacon, Ashley M; Grant, Joanna; Terwilliger, Thomas C; Read, Randy J; Adams, Paul D; Levitt, Michael; Schröder, Gunnar F

2012-04-01

Phasing by molecular replacement remains difficult for targets that are far from the search model or in situations where the crystal diffracts only weakly or to low resolution. Here, the process of determining and refining the structure of Cgl1109, a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum, at ∼3 Å resolution is described using a combination of homology modeling with MODELLER, molecular-replacement phasing with Phaser, deformable elastic network (DEN) refinement and automated model building using AutoBuild in a semi-automated fashion, followed by final refinement cycles with phenix.refine and Coot. This difficult molecular-replacement case illustrates the power of including DEN restraints derived from a starting model to guide the movements of the model during refinement. The resulting improved model phases provide better starting points for automated model building and produce more significant difference peaks in anomalous difference Fourier maps to locate anomalous scatterers than does standard refinement. This example also illustrates a current limitation of automated procedures that require manual adjustment of local sequence misalignments between the homology model and the target sequence.

Application of DEN refinement and automated model building to a difficult case of molecular-replacement phasing: the structure of a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum

PubMed Central

Brunger, Axel T.; Das, Debanu; Deacon, Ashley M.; Grant, Joanna; Terwilliger, Thomas C.; Read, Randy J.; Adams, Paul D.; Levitt, Michael; Schröder, Gunnar F.

2012-01-01

Phasing by molecular replacement remains difficult for targets that are far from the search model or in situations where the crystal diffracts only weakly or to low resolution. Here, the process of determining and refining the structure of Cgl1109, a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum, at ∼3 Å resolution is described using a combination of homology modeling with MODELLER, molecular-replacement phasing with Phaser, deformable elastic network (DEN) refinement and automated model building using AutoBuild in a semi-automated fashion, followed by final refinement cycles with phenix.refine and Coot. This difficult molecular-replacement case illustrates the power of including DEN restraints derived from a starting model to guide the movements of the model during refinement. The resulting improved model phases provide better starting points for automated model building and produce more significant difference peaks in anomalous difference Fourier maps to locate anomalous scatterers than does standard refinement. This example also illustrates a current limitation of automated procedures that require manual adjustment of local sequence misalignments between the homology model and the target sequence. PMID:22505259

40 CFR 80.235 - How does a refiner obtain approval as a small refiner?

Code of Federal Regulations, 2010 CFR

2010-07-01

... commercial delivery: U.S. EPA, Attn: Sulfur Program (6406J), 501 3rd Street, NW, Washington, DC 20001. (c.... The information submitted must show that the refiner employed an average of no more than 1500 people...

7 CFR 1530.100 - General statement.

Code of Federal Regulations, 2010 CFR

2010-01-01

... OF AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM... the Refined Sugar Re-Export Program, the Sugar Containing Products Re-Export Program, and the Polyhydric Alcohol Program. Under these provisions, refiners may enter raw sugar unrestricted by the...

7 CFR 1530.100 - General statement.

Code of Federal Regulations, 2011 CFR

2011-01-01

... OF AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM... the Refined Sugar Re-Export Program, the Sugar Containing Products Re-Export Program, and the Polyhydric Alcohol Program. Under these provisions, refiners may enter raw sugar unrestricted by the...

7 CFR 1530.100 - General statement.

Code of Federal Regulations, 2012 CFR

2012-01-01

... OF AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM... the Refined Sugar Re-Export Program, the Sugar Containing Products Re-Export Program, and the Polyhydric Alcohol Program. Under these provisions, refiners may enter raw sugar unrestricted by the...

7 CFR 1530.100 - General statement.

Code of Federal Regulations, 2013 CFR

2013-01-01

... OF AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM... the Refined Sugar Re-Export Program, the Sugar Containing Products Re-Export Program, and the Polyhydric Alcohol Program. Under these provisions, refiners may enter raw sugar unrestricted by the...

7 CFR 3201.28 - Stationary equipment hydraulic fluids.

Code of Federal Regulations, 2012 CFR

2012-01-01

... cases, overlap with the EPA-designated recovered content product: Re-refined lubricating oils. USDA is... in determining whether or not a qualifying biobased product overlaps with EPA-designated re-refined... U.S. Environmental Protection Agency designated re-refined lubricating oils containing recovered...

7 CFR 3201.28 - Stationary equipment hydraulic fluids.

Code of Federal Regulations, 2014 CFR

2014-01-01

... cases, overlap with the EPA-designated recovered content product: Re-refined lubricating oils. USDA is... in determining whether or not a qualifying biobased product overlaps with EPA-designated re-refined... U.S. Environmental Protection Agency designated re-refined lubricating oils containing recovered...

7 CFR 3201.28 - Stationary equipment hydraulic fluids.

Code of Federal Regulations, 2013 CFR

2013-01-01

... cases, overlap with the EPA-designated recovered content product: Re-refined lubricating oils. USDA is... in determining whether or not a qualifying biobased product overlaps with EPA-designated re-refined... U.S. Environmental Protection Agency designated re-refined lubricating oils containing recovered...

Increasing the Cryogenic Toughness of Steels

NASA Technical Reports Server (NTRS)

Rush, H. F.

1986-01-01

Grain-refining heat treatments increase toughness without substantial strength loss. Five alloys selected for study, all at or near technological limit. Results showed clearly grain sizes of these alloys refined by such heat treatments and grain refinement results in large improvement in toughness without substantial loss in strength. Best improvements seen in HP-9-4-20 Steel, at low-strength end of technological limit, and in Maraging 200, at high-strength end. These alloys, in grain refined condition, considered for model applications in high-Reynolds-number cryogenic wind tunnels.

Initiating technical refinements in high-level golfers: Evidence for contradictory procedures.

PubMed

Carson, Howie J; Collins, Dave; Richards, Jim

2016-01-01

When developing motor skills there are several outcomes available to an athlete depending on their skill status and needs. Whereas the skill acquisition and performance literature is abundant, an under-researched outcome relates to the refinement of already acquired and well-established skills. Contrary to current recommendations for athletes to employ an external focus of attention and a representative practice design,  Carson and  Collins' (2011) [Refining and regaining skills in fixation/diversification stage performers: The Five-A Model. International Review of Sport and Exercise Psychology, 4, 146-167. doi: 10.1080/1750984x.2011.613682 ] Five-A Model requires an initial narrowed internal focus on the technical aspect needing refinement: the implication being that environments which limit external sources of information would be beneficial to achieving this task. Therefore, the purpose of this paper was to (1) provide a literature-based explanation for why techniques counter to current recommendations may be (temporarily) appropriate within the skill refinement process and (2) provide empirical evidence for such efficacy. Kinematic data and self-perception reports are provided from high-level golfers attempting to consciously initiate technical refinements while executing shots onto a driving range and into a close proximity net (i.e. with limited knowledge of results). It was hypothesised that greater control over intended refinements would occur when environmental stimuli were reduced in the most unrepresentative practice condition (i.e. hitting into a net). Results confirmed this, as evidenced by reduced intra-individual movement variability for all participants' individual refinements, despite little or no difference in mental effort reported. This research offers coaches guidance when working with performers who may find conscious recall difficult during the skill refinement process.

Comparison of oil refining and biodiesel production process between screw press and n-hexane techniques from beauty leaf feedstock

NASA Astrophysics Data System (ADS)

Bhuiya, M. M. K.; Rasul, M. G.; Khan, M. M. K.; Ashwath, N.

2016-07-01

The Beauty Leaf Tree (Callophylum inophyllum) is regarded as an alternative source of energy to produce 2nd generation biodiesel due to its potentiality as well as high oil yield content in the seed kernels. The treating process is indispensable during the biodiesel production process because it can augment the yield as well as quality of the product. Oil extracted from both mechanical screw press and solvent extraction using n-hexane was refined. Five replications each of 25 gm of crude oil for screw press and five replications each of 25 gm of crude oil for n-hexane were selected for refining as well as biodiesel conversion processes. The oil refining processes consists of degumming, neutralization as well as dewaxing. The degumming, neutralization and dewaxing processes were performed to remove all the gums (phosphorous-based compounds), free fatty acids, and waxes from the fresh crude oil before the biodiesel conversion process carried out, respectively. The results indicated that up to 73% and 81% of mass conversion efficiency of the refined oil in the screw press and n-hexane refining processes were obtained, respectively. It was also found that up to 88% and 90% of biodiesel were yielded in terms of mass conversion efficiency in the transesterification process for the screw press and n-hexane techniques, respectively. While the entire processes (refining and transesterification) were considered, the conversion of beauty leaf tree (BLT) refined oil into biodiesel was yielded up to 65% and 73% of mass conversion efficiency for the screw press and n-hexane techniques, respectively. Physico-chemical properties of crude and refined oil, and biodiesel were characterized according to the ASTM standards. Overall, BLT has the potential to contribute as an alternative energy source because of high mass conversion efficiency.

[Effects of refined konjac meal on lipid metabolism and blood viscosity of rats fed by high fat forage].

PubMed

Wang, Zhongxia; Yang, Lili; Liu, Hong; Tan, Xiutao

2002-04-01

Male SD rats are fed by high fat diet supplemented with refined konjac meal for 6 weeks and the effect of refined konjac meal on the serum lipid peroxides (LPO) and blood viscosity are observed. The results showed that the refined konjac meal can obviously decrease serum cholesterol, triglyceride and serum LPO of rats in comparison with those of rats fed only by high fat forage, and can elevate, at the same time, the high density lipoprotein-cholesterol and high density lipoprotein-cholesterol/triglyceride value. It is also shown that the refined konjac meal can decrease the blood viscosity, but has no effect on forage intake and weight gain of rats.

Magnesium Recycling of Partially Oxidized, Mixed Magnesium-Aluminum Scrap Through Combined Refining and Solid Oxide Membrane (SOM) Electrolysis Processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guan, Xiaofei; Zink, Peter; Pal, Uday

2012-03-11

Pure magnesium (Mg) is recycled from 19g of partially oxidized 50.5wt.%Mg-Aluminum (Al) alloy. During the refining process, potentiodynamic scans (PDS) were performed to determine the electrorefining potential for magnesium. The PDS show that the electrorefining potential increases over time as the Mg content inside the Mg-Al scrap decreases. Up to 100% percent of magnesium is refined from the Mg-Al scrap by a novel refining process of dissolving magnesium and its oxide into a flux followed by vapor phase removal of dissolved magnesium and subsequently condensing the magnesium vapors in a separate condenser. The solid oxide membrane (SOM) electrolysis process ismore » employed in the refining system to enable additional recycling of magnesium from magnesium oxide (MgO) in the partially oxidized Mg-Al scrap. The combination of the refining and SOM processes yields 7.4g of pure magnesium; could not collect and weigh all of the magnesium recovered.« less

Reintroducing electrostatics into macromolecular crystallographic refinement: application to neutron crystallography and DNA hydration.

PubMed

Fenn, Timothy D; Schnieders, Michael J; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S; Brunger, Axel T

2011-04-13

Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints, and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here, we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen-bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. Copyright © 2011 Elsevier Ltd. All rights reserved.

Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Application to Neutron Crystallography and DNA Hydration

PubMed Central

Fenn, Timothy D.; Schnieders, Michael J.; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S.; Brunger, Axel T.

2011-01-01

Summary Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. PMID:21481775

Refined sugar intake in Australian children.

PubMed

Somerset, Shawn M

2003-12-01

To estimate the intake of refined sugar in Australian children and adolescents, aged 2-18 years. Foods contributing to total sugar intake were identified using data from the National Nutrition Survey 1995 (NNS95), the most recent national dietary survey of the Australian population. The top 100 foods represented means of 85% (range 79-91%) and 82% (range 78-85%) of total sugar intake for boys and girls, respectively. Using published Australian food composition data (NUTTAB95), the proportion of total sugar being refined sugar was estimated for each food. Where published food composition data were not available, calculations from ingredients and manufacturer's information were used. The NNS95 assessed the dietary intake of a random sample of the Australian population, aged 2-18 years (n=3007). Mean daily intakes of refined sugar ranged from 26.9 to 78.3 g for 2-18-year-old girls, representing 6.6-14.8% of total energy intake. Corresponding figures for boys were 27.0 to 81.6 g and 8.0-14.0%, respectively. Of the 10 highest sources of refined sugar for each age group, sweetened beverages, especially cola-type beverages, were the most prominent. Refined sugar is an important contributor to dietary energy in Australian children. Sweetened beverages such as soft drinks and cordials were substantial sources of refined sugar and represent a potential target for campaigns to reduce refined sugar intake. Better access to information on the amounts of sugar added to processed food is essential for appropriate monitoring of this important energy source.

Structure Refinement of Protein Low Resolution Models Using the GNEIMO Constrained Dynamics Method

PubMed Central

Park, In-Hee; Gangupomu, Vamshi; Wagner, Jeffrey; Jain, Abhinandan; Vaidehi, Nagara-jan

2012-01-01

The challenge in protein structure prediction using homology modeling is the lack of reliable methods to refine the low resolution homology models. Unconstrained all-atom molecular dynamics (MD) does not serve well for structure refinement due to its limited conformational search. We have developed and tested the constrained MD method, based on the Generalized Newton-Euler Inverse Mass Operator (GNEIMO) algorithm for protein structure refinement. In this method, the high-frequency degrees of freedom are replaced with hard holonomic constraints and a protein is modeled as a collection of rigid body clusters connected by flexible torsional hinges. This allows larger integration time steps and enhances the conformational search space. In this work, we have demonstrated the use of a constraint free GNEIMO method for protein structure refinement that starts from low-resolution decoy sets derived from homology methods. In the eight proteins with three decoys for each, we observed an improvement of ~2 Å in the RMSD to the known experimental structures of these proteins. The GNEIMO method also showed enrichment in the population density of native-like conformations. In addition, we demonstrated structural refinement using a “Freeze and Thaw” clustering scheme with the GNEIMO framework as a viable tool for enhancing localized conformational search. We have derived a robust protocol based on the GNEIMO replica exchange method for protein structure refinement that can be readily extended to other proteins and possibly applicable for high throughput protein structure refinement. PMID:22260550

40 CFR 63.1542 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... and is indirectly heated from below and contains molten lead for the purpose of drossing, refining, or... smelter that is associated with lead smelting or refining but is not the primary exhaust stream and is not... lead smelter in which drossing or refining operations occur, or casting operations occur. Shutdown...

40 CFR 63.1542 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... and is indirectly heated from below and contains molten lead for the purpose of drossing, refining, or... smelter that is associated with lead smelting or refining but is not the primary exhaust stream and is not... lead smelter in which drossing or refining operations occur, or casting operations occur. Shutdown...

Processing α-mercuric iodide by zone refining

NASA Astrophysics Data System (ADS)

Burger, A.; Morgan, S. H.; Henderson, D. O.; Biao, Y.; Zhang, K.; Silberman, E.; Nason, D.; van den Berg, L.; Ortale-Baccash, C.; Cross, E.

1993-03-01

An investigation is being conducted on zone refining α-mercuric iodide. Analytical studies using differential scanning calorimetry and anion chromatography indicate that impurities are accumulated mainly at the end where zone travel terminates. Early results indicate that single crystals can be readily grown from zone-refined material.

75 FR 18015 - Credit for Renewable Electricity Production, Refined Coal Production, and Indian Coal Production...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-04-08

... DEPARTMENT OF THE TREASURY Internal Revenue Service Credit for Renewable Electricity Production, Refined Coal Production, and Indian Coal Production, and Publication of Inflation Adjustment Factors and... FR 16576 determining the availability of the credit for renewable electricity production, refined...

7 CFR 1530.109 - Reporting.

Code of Federal Regulations, 2012 CFR

2012-01-01

... AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM, AND THE... transaction; (2) The date of the entry, transfer (only a refiner shall report transfers to the Licensing... license number; (5) The country of origin (entry of raw sugar) or final destination (refined exports...

7 CFR 1530.109 - Reporting.

Code of Federal Regulations, 2013 CFR

2013-01-01

... AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM, AND THE... transaction; (2) The date of the entry, transfer (only a refiner shall report transfers to the Licensing... license number; (5) The country of origin (entry of raw sugar) or final destination (refined exports...

7 CFR 1530.109 - Reporting.

Code of Federal Regulations, 2014 CFR

2014-01-01

... AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM, AND THE... transaction; (2) The date of the entry, transfer (only a refiner shall report transfers to the Licensing... license number; (5) The country of origin (entry of raw sugar) or final destination (refined exports...

7 CFR 1530.109 - Reporting.

Code of Federal Regulations, 2011 CFR

2011-01-01

... AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM, AND THE... transaction; (2) The date of the entry, transfer (only a refiner shall report transfers to the Licensing... license number; (5) The country of origin (entry of raw sugar) or final destination (refined exports...

7 CFR 1530.109 - Reporting.

Code of Federal Regulations, 2010 CFR

2010-01-01

... AGRICULTURE THE REFINED SUGAR RE-EXPORT PROGRAM, THE SUGAR CONTAINING PRODUCTS RE-EXPORT PROGRAM, AND THE... transaction; (2) The date of the entry, transfer (only a refiner shall report transfers to the Licensing... license number; (5) The country of origin (entry of raw sugar) or final destination (refined exports...

40 CFR 409.20 - Applicability; description of the crystalline cane sugar refining subcategory.

Code of Federal Regulations, 2010 CFR

2010-07-01

... crystalline cane sugar refining subcategory. 409.20 Section 409.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Crystalline Cane Sugar Refining Subcategory § 409.20 Applicability; description of the crystalline cane sugar...

40 CFR 409.20 - Applicability; description of the crystalline cane sugar refining subcategory.

Code of Federal Regulations, 2011 CFR

2011-07-01

... crystalline cane sugar refining subcategory. 409.20 Section 409.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Crystalline Cane Sugar Refining Subcategory § 409.20 Applicability; description of the crystalline cane sugar...

40 CFR 409.20 - Applicability; description of the crystalline cane sugar refining subcategory.

Code of Federal Regulations, 2013 CFR

2013-07-01

... crystalline cane sugar refining subcategory. 409.20 Section 409.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Crystalline Cane Sugar Refining Subcategory § 409.20 Applicability; description of the crystalline cane sugar...

40 CFR 409.20 - Applicability; description of the crystalline cane sugar refining subcategory.

Code of Federal Regulations, 2012 CFR

2012-07-01

... crystalline cane sugar refining subcategory. 409.20 Section 409.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Crystalline Cane Sugar Refining Subcategory § 409.20 Applicability; description of the crystalline cane sugar...

40 CFR 409.20 - Applicability; description of the crystalline cane sugar refining subcategory.

Code of Federal Regulations, 2014 CFR

2014-07-01

... crystalline cane sugar refining subcategory. 409.20 Section 409.20 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) EFFLUENT GUIDELINES AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Crystalline Cane Sugar Refining Subcategory § 409.20 Applicability; description of the crystalline cane sugar...

40 CFR 80.92 - Baseline auditor requirements.

Code of Federal Regulations, 2014 CFR

2014-07-01

... total of more than 10 percent of its net worth with the refiner or importer; nor (iii) Receive... determination. It shall have personnel familiar with petroleum refining processes, including associated... worked at least five (5) years in either refinery operations or as a consultant for the refining industry...

40 CFR 80.92 - Baseline auditor requirements.

Code of Federal Regulations, 2011 CFR

2011-07-01

... total of more than 10 percent of its net worth with the refiner or importer; nor (iii) Receive... determination. It shall have personnel familiar with petroleum refining processes, including associated... worked at least five (5) years in either refinery operations or as a consultant for the refining industry...

40 CFR 80.92 - Baseline auditor requirements.

Code of Federal Regulations, 2013 CFR

2013-07-01

... total of more than 10 percent of its net worth with the refiner or importer; nor (iii) Receive... determination. It shall have personnel familiar with petroleum refining processes, including associated... worked at least five (5) years in either refinery operations or as a consultant for the refining industry...

Testing MODFLOW-LGR for simulating flow around buried Quaternary valleys - synthetic test cases

NASA Astrophysics Data System (ADS)

Vilhelmsen, T. N.; Christensen, S.

2009-12-01

In this study the Local Grid Refinement (LGR) method developed for MODFLOW-2005 (Mehl and Hill, 2005) is utilized to describe groundwater flow in areas containing buried Quaternary valley structures. The tests are conducted as comparative analysis between simulations run with a globally refined model, a locally refined model, and a globally coarse model, respectively. The models vary from simple one layer models to more complex ones with up to 25 model layers. The comparisons of accuracy are conducted within the locally refined area and focus on water budgets, simulated heads, and simulated particle traces. Simulations made with the globally refined model are used as reference (regarded as “true” values). As expected, for all test cases the application of local grid refinement resulted in more accurate results than when using the globally coarse model. A significant advantage of utilizing MODFLOW-LGR was that it allows increased numbers of model layers to better resolve complex geology within local areas. This resulted in more accurate simulations than when using either a globally coarse model grid or a locally refined model with lower geological resolution. Improved accuracy in the latter case could not be expected beforehand because difference in geological resolution between the coarse parent model and the refined child model contradicts the assumptions of the Darcy weighted interpolation used in MODFLOW-LGR. With respect to model runtimes, it was sometimes found that the runtime for the locally refined model is much longer than for the globally refined model. This was the case even when the closure criteria were relaxed compared to the globally refined model. These results are contradictory to those presented by Mehl and Hill (2005). Furthermore, in the complex cases it took some testing (model runs) to identify the closure criteria and the damping factor that secured convergence, accurate solutions, and reasonable runtimes. For our cases this is judged to be a serious disadvantage of applying MODFLOW-LGR. Another disadvantage in the studied cases was that the MODFLOW-LGR results proved to be somewhat dependent on the correction method used at the parent-child model interface. This indicates that when applying MODFLOW-LGR there is a need for thorough and case-specific considerations regarding choice of correction method. References: Mehl, S. and M. C. Hill (2005). "MODFLOW-2005, THE U.S. GEOLOGICAL SURVEY MODULAR GROUND-WATER MODEL - DOCUMENTATION OF SHARED NODE LOCAL GRID REFINEMENT (LGR) AND THE BOUNDARY FLOW AND HEAD (BFH) PACKAGE " U.S. Geological Survey Techniques and Methods 6-A12

75 FR 15725 - Termination of Royalty-in-Kind (RIK) Eligible Refiner Program

Federal Register 2010, 2011, 2012, 2013, 2014

2010-03-30

... DEPARTMENT OF THE INTERIOR Minerals Management Service [Docket No. MMS-2009-MRM-0014] Termination of Royalty-in-Kind (RIK) Eligible Refiner Program AGENCY: Minerals Management Service, Interior. ACTION: Advance notice for the termination of the RIK Eligible Refiner Program. SUMMARY: On behalf of the...

40 CFR 80.1652 - Reporting requirements for gasoline refiners, gasoline importers, oxygenate producers, and...

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 17 2014-07-01 2014-07-01 false Reporting requirements for gasoline refiners, gasoline importers, oxygenate producers, and oxygenate importers. 80.1652 Section 80.1652... FUELS AND FUEL ADDITIVES Gasoline Sulfur § 80.1652 Reporting requirements for gasoline refiners...

40 CFR 80.340 - What standards and requirements apply to refiners producing gasoline by blending blendstocks into...

Code of Federal Regulations, 2011 CFR

2011-07-01

... to refiners producing gasoline by blending blendstocks into previously certified gasoline (PCG)? 80... (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Sampling, Testing and Retention... gasoline by blending blendstocks into previously certified gasoline (PCG)? (a) Any refiner who produces...

40 CFR 80.340 - What standards and requirements apply to refiners producing gasoline by blending blendstocks into...

Code of Federal Regulations, 2010 CFR

2010-07-01

... to refiners producing gasoline by blending blendstocks into previously certified gasoline (PCG)? 80... (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Sampling, Testing and Retention... gasoline by blending blendstocks into previously certified gasoline (PCG)? (a) Any refiner who produces...

40 CFR 80.340 - What standards and requirements apply to refiners producing gasoline by blending blendstocks into...

Code of Federal Regulations, 2013 CFR

2013-07-01

... to refiners producing gasoline by blending blendstocks into previously certified gasoline (PCG)? 80... (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Sampling, Testing and Retention... gasoline by blending blendstocks into previously certified gasoline (PCG)? (a) Any refiner who produces...

40 CFR 80.340 - What standards and requirements apply to refiners producing gasoline by blending blendstocks into...

Code of Federal Regulations, 2012 CFR

2012-07-01

... to refiners producing gasoline by blending blendstocks into previously certified gasoline (PCG)? 80... (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Sampling, Testing and Retention... gasoline by blending blendstocks into previously certified gasoline (PCG)? (a) Any refiner who produces...

40 CFR 80.340 - What standards and requirements apply to refiners producing gasoline by blending blendstocks into...

Code of Federal Regulations, 2014 CFR

2014-07-01

... to refiners producing gasoline by blending blendstocks into previously certified gasoline (PCG)? 80... (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Sampling, Testing and Retention... gasoline by blending blendstocks into previously certified gasoline (PCG)? (a) Any refiner who produces...

40 CFR 80.1640 - Standards and requirements that apply to refiners producing gasoline by blending blendstocks into...

Code of Federal Regulations, 2014 CFR

2014-07-01

... to refiners producing gasoline by blending blendstocks into previously certified gasoline (PCG). 80... (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur § 80.1640 Standards and requirements that apply to refiners producing gasoline by blending blendstocks into previously certified gasoline (PCG...

40 CFR 80.1603 - Gasoline sulfur standards for refiners and importers.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 17 2014-07-01 2014-07-01 false Gasoline sulfur standards for refiners... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur § 80.1603 Gasoline sulfur standards for refiners and importers. (a) Sulfur standards—(1) Annual average standard. (i...

75 FR 66761 - Agency Information Collection Activities: Final Collection; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-29

... strengthen sanctions against Iran, the Act contains language prohibiting Ex-Im Bank from: Authoriz[ing] any... refiner that continues to: (A) Provide Iran with significant refined petroleum resources; (B) materially contribute to Iran's capability to import refined petroleum resources; or (C) allow Iran to maintain or...

40 CFR 80.225 - What is the definition of a small refiner?

Code of Federal Regulations, 2014 CFR

2014-07-01

... refiner? 80.225 Section 80.225 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR..., the refiner shall include the employees and crude capacity of any subsidiary companies, any parent company and subsidiaries of the parent company, and any joint venture partners. A subsidiary under this...

40 CFR 80.225 - What is the definition of a small refiner?

Code of Federal Regulations, 2010 CFR

2010-07-01

... refiner? 80.225 Section 80.225 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR..., the refiner shall include the employees and crude capacity of any subsidiary companies, any parent company and subsidiaries of the parent company, and any joint venture partners. A subsidiary under this...

7 CFR 58.905 - Meaning of words.

Code of Federal Regulations, 2013 CFR

2013-01-01

... food made by evaporating a mixture of sweet milk and refined sugar (sucrose) or any combination of refined sugar (sucrose) and refined corn sugar (dextrose) to such point that the finished sweetened... liquid food made by evaporating sweet milk to such point that it contains not less than 6.5 percent of...

7 CFR 58.905 - Meaning of words.

Code of Federal Regulations, 2012 CFR

2012-01-01

... food made by evaporating a mixture of sweet milk and refined sugar (sucrose) or any combination of refined sugar (sucrose) and refined corn sugar (dextrose) to such point that the finished sweetened... liquid food made by evaporating sweet milk to such point that it contains not less than 6.5 percent of...

7 CFR 58.905 - Meaning of words.

Code of Federal Regulations, 2011 CFR

2011-01-01

... food made by evaporating a mixture of sweet milk and refined sugar (sucrose) or any combination of refined sugar (sucrose) and refined corn sugar (dextrose) to such point that the finished sweetened... liquid food made by evaporating sweet milk to such point that it contains not less than 6.5 percent of...

7 CFR 58.905 - Meaning of words.

Code of Federal Regulations, 2010 CFR

2010-01-01

... food made by evaporating a mixture of sweet milk and refined sugar (sucrose) or any combination of refined sugar (sucrose) and refined corn sugar (dextrose) to such point that the finished sweetened... liquid food made by evaporating sweet milk to such point that it contains not less than 6.5 percent of...

7 CFR 58.905 - Meaning of words.

Code of Federal Regulations, 2014 CFR

2014-01-01

... food made by evaporating a mixture of sweet milk and refined sugar (sucrose) or any combination of refined sugar (sucrose) and refined corn sugar (dextrose) to such point that the finished sweetened... liquid food made by evaporating sweet milk to such point that it contains not less than 6.5 percent of...

40 CFR 80.230 - Who is not eligible for the hardship provisions for small refiners?

Code of Federal Regulations, 2011 CFR

2011-07-01

... AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur... reorganization; (3) Importers; and (4) Refiners who produce gasoline other than by processing crude oil through... refineries for which the Administrator has approved an extension of the small refiner gasoline sulfur...

40 CFR 80.230 - Who is not eligible for the hardship provisions for small refiners?

Code of Federal Regulations, 2010 CFR

2010-07-01

... AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur... reorganization; (3) Importers; and (4) Refiners who produce gasoline other than by processing crude oil through... refineries for which the Administrator has approved an extension of the small refiner gasoline sulfur...

40 CFR 80.245 - How does a small refiner apply for a sulfur baseline?

Code of Federal Regulations, 2011 CFR

2011-07-01

... sulfur baseline? 80.245 Section 80.245 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.245 How does a small refiner apply for a sulfur baseline? (a) Any refiner seeking small...

40 CFR 80.245 - How does a small refiner apply for a sulfur baseline?

Code of Federal Regulations, 2014 CFR

2014-07-01

... sulfur baseline? 80.245 Section 80.245 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.245 How does a small refiner apply for a sulfur baseline? (a) Any refiner seeking small...

40 CFR 80.245 - How does a small refiner apply for a sulfur baseline?

Code of Federal Regulations, 2010 CFR

2010-07-01

... sulfur baseline? 80.245 Section 80.245 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.245 How does a small refiner apply for a sulfur baseline? (a) Any refiner seeking small...

40 CFR 80.245 - How does a small refiner apply for a sulfur baseline?

Code of Federal Regulations, 2013 CFR

2013-07-01

... sulfur baseline? 80.245 Section 80.245 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.245 How does a small refiner apply for a sulfur baseline? (a) Any refiner seeking small...

40 CFR 80.245 - How does a small refiner apply for a sulfur baseline?

Code of Federal Regulations, 2012 CFR

2012-07-01

... sulfur baseline? 80.245 Section 80.245 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.245 How does a small refiner apply for a sulfur baseline? (a) Any refiner seeking small...

Petroleum marketing monthly, April 1997 with data for January 1997

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1997-04-01

The Petroleum Marketing Monthly (PMM) provides information and statistical data on a variety of crude oils and refined petroleum products. The publication presents statistics on crude oil costs and refined petroleum products sales for use by industry, government, private sector analysts, educational institutions, and consumers. Data on crude oil include the domestic first purchase price, the f.o.b. and landed cost of imported crude oil, and the refiners` acquisition cost of crude oil. Refined petroleum product sales data include motor gasoline, distillates, residuals, aviation fuels, kerosene, and propane. 7 figs., 50 tabs.

Refining As-cast β-Ti Grains Through ZrN Inoculation

NASA Astrophysics Data System (ADS)

Qiu, Dong; Zhang, Duyao; Easton, Mark A.; St John, David H.; Gibson, Mark A.

2018-03-01

The columnar-to-equiaxed transition and remarkable refinement of β-Ti grains occur in an as-cast Ti-13Mo alloy when a new grain refiner, ZrN, was inoculated at a nitrogen level as low as 0.4 wt pct. The grain refining effect is attributed to in situ-formed TiN particles that provide active nucleation sites and solute Zr that promotes constitutional supercooling. Reproducible orientation relationships were identified between TiN nucleants and β-Ti matrix, and well explained by the edge-to-edge matching model.

Petroleum marketing monthly, January 1998 with data for October 1997

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1998-01-01

The Petroleum Marketing Monthly (PMM) provides information and statistical data on a variety of crude oils and refined petroleum products. The publication presents statistics on crude oil costs and refined petroleum products sales for use by industry, government, private sector analysts, educational institutions, and consumers. Data on crude oil include the domestic first purchase price, the f.o.b. and landed cost of imported crude oil, and the refiners` acquisition cost of crude oil. Refined petroleum product sales data include motor gasoline, distillates, residuals, aviation fuels, kerosene, and propane. 7 figs., 50 tabs.

Refining of metallurgical-grade silicon

NASA Technical Reports Server (NTRS)

Dietl, J.

1986-01-01

A basic requirement of large scale solar cell fabrication is to provide low cost base material. Unconventional refining of metallurical grade silicon represents one of the most promising ways of silicon meltstock processing. The refining concept is based on an optimized combination of metallurgical treatments. Commercially available crude silicon, in this sequence, requires a first pyrometallurgical step by slagging, or, alternatively, solvent extraction by aluminum. After grinding and leaching, high purity qualtiy is gained as an advanced stage of refinement. To reach solar grade quality a final pyrometallurgical step is needed: liquid-gas extraction.

Analysis and improvements of Adaptive Particle Refinement (APR) through CPU time, accuracy and robustness considerations

NASA Astrophysics Data System (ADS)

Chiron, L.; Oger, G.; de Leffe, M.; Le Touzé, D.

2018-02-01

While smoothed-particle hydrodynamics (SPH) simulations are usually performed using uniform particle distributions, local particle refinement techniques have been developed to concentrate fine spatial resolutions in identified areas of interest. Although the formalism of this method is relatively easy to implement, its robustness at coarse/fine interfaces can be problematic. Analysis performed in [16] shows that the radius of refined particles should be greater than half the radius of unrefined particles to ensure robustness. In this article, the basics of an Adaptive Particle Refinement (APR) technique, inspired by AMR in mesh-based methods, are presented. This approach ensures robustness with alleviated constraints. Simulations applying the new formalism proposed achieve accuracy comparable to fully refined spatial resolutions, together with robustness, low CPU times and maintained parallel efficiency.

Re-refinement from deposited X-ray data can deliver improved models for most PDB entries.

PubMed

Joosten, Robbie P; Womack, Thomas; Vriend, Gert; Bricogne, Gérard

2009-02-01

The deposition of X-ray data along with the customary structural models defining PDB entries makes it possible to apply large-scale re-refinement protocols to these entries, thus giving users the benefit of improvements in X-ray methods that have occurred since the structure was deposited. Automated gradient refinement is an effective method to achieve this goal, but real-space intervention is most often required in order to adequately address problems detected by structure-validation software. In order to improve the existing protocol, automated re-refinement was combined with structure validation and difference-density peak analysis to produce a catalogue of problems in PDB entries that are amenable to automatic correction. It is shown that re-refinement can be effective in producing improvements, which are often associated with the systematic use of the TLS parameterization of B factors, even for relatively new and high-resolution PDB entries, while the accompanying manual or semi-manual map analysis and fitting steps show good prospects for eventual automation. It is proposed that the potential for simultaneous improvements in methods and in re-refinement results be further encouraged by broadening the scope of depositions to include refinement metadata and ultimately primary rather than reduced X-ray data.

Refined Dummy Atom Model of Mg(2+) by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy.

PubMed

Jiang, Yang; Zhang, Haiyang; Feng, Wei; Tan, Tianwei

2015-12-28

Metal ions play an important role in the catalysis of metalloenzymes. To investigate metalloenzymes via molecular modeling, a set of accurate force field parameters for metal ions is highly imperative. To extend its application range and improve the performance, the dummy atom model of metal ions was refined through a simple parameter screening strategy using the Mg(2+) ion as an example. Using the AMBER ff03 force field with the TIP3P model, the refined model accurately reproduced the experimental geometric and thermodynamic properties of Mg(2+). Compared with point charge models and previous dummy atom models, the refined dummy atom model yields an enhanced performance for producing reliable ATP/GTP-Mg(2+)-protein conformations in three metalloenzyme systems with single or double metal centers. Similar to other unbounded models, the refined model failed to reproduce the Mg-Mg distance and favored a monodentate binding of carboxylate groups, and these drawbacks needed to be considered with care. The outperformance of the refined model is mainly attributed to the use of a revised (more accurate) experimental solvation free energy and a suitable free energy correction protocol. This work provides a parameter screening strategy that can be readily applied to refine the dummy atom models for metal ions.

Comparison of Antioxidant Properties of Refined and Whole Wheat Flour and Bread

PubMed Central

Yu, Lilei; Nanguet, Anne-Laure; Beta, Trust

2013-01-01

Antioxidant properties of refined and whole wheat flour and their resultant bread were investigated to document the effects of baking. Total phenolic content (TPC), 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity and oxygen radical absorbance capacity (ORAC) were employed to determine the content of ethanol extractable phenolic compounds. HPLC was used to detect the presence of phenolic acids prior to their confirmation using LC-MS/MS. Whole wheat flour showed significantly higher antioxidant activity than refined flour (p < 0.05). There was a significant effect of the bread-making process with the TPC of whole wheat bread (1.50–1.65 mg/g) and white bread (0.79–1.03 mg/g) showing a respective reduction of 28% and 33% of the levels found in whole wheat and refined flour. Similarly, baking decreased DPPH radical scavenging capacity by 32% and 30%. ORAC values, however, indicated that baking increased the antioxidant activities of whole wheat and refined flour by 1.8 and 2.9 times, respectively. HPLC analysis showed an increase of 18% to 35% in ferulic acid after baking to obtain whole and refined wheat bread containing 330.1 and 25.3 µg/g (average), respectively. Whole wheat flour and bread were superior to refined flour and bread in in vitro antioxidant properties. PMID:26784470

Development and evaluation of a local grid refinement method for block-centered finite-difference groundwater models using shared nodes

USGS Publications Warehouse

Mehl, S.; Hill, M.C.

2002-01-01

A new method of local grid refinement for two-dimensional block-centered finite-difference meshes is presented in the context of steady-state groundwater-flow modeling. The method uses an iteration-based feedback with shared nodes to couple two separate grids. The new method is evaluated by comparison with results using a uniform fine mesh, a variably spaced mesh, and a traditional method of local grid refinement without a feedback. Results indicate: (1) The new method exhibits quadratic convergence for homogeneous systems and convergence equivalent to uniform-grid refinement for heterogeneous systems. (2) Coupling the coarse grid with the refined grid in a numerically rigorous way allowed for improvement in the coarse-grid results. (3) For heterogeneous systems, commonly used linear interpolation of heads from the large model onto the boundary of the refined model produced heads that are inconsistent with the physics of the flow field. (4) The traditional method works well in situations where the better resolution of the locally refined grid has little influence on the overall flow-system dynamics, but if this is not true, lack of a feedback mechanism produced errors in head up to 3.6% and errors in cell-to-cell flows up to 25%. ?? 2002 Elsevier Science Ltd. All rights reserved.

a Novel Approach to Veterinary Spatial Epidemiology: Dasymetric Refinement of the Swiss Dog Tumor Registry Data

NASA Astrophysics Data System (ADS)

Boo, G.; Fabrikant, S. I.; Leyk, S.

2015-08-01

In spatial epidemiology, disease incidence and demographic data are commonly summarized within larger regions such as administrative units because of privacy concerns. As a consequence, analyses using these aggregated data are subject to the Modifiable Areal Unit Problem (MAUP) as the geographical manifestation of ecological fallacy. In this study, we create small area disease estimates through dasymetric refinement, and investigate the effects on predictive epidemiological models. We perform a binary dasymetric refinement of municipality-aggregated dog tumor incidence counts in Switzerland for the year 2008 using residential land as a limiting ancillary variable. This refinement is expected to improve the quality of spatial data originally aggregated within arbitrary administrative units by deconstructing them into discontinuous subregions that better reflect the underlying population distribution. To shed light on effects of this refinement, we compare a predictive statistical model that uses unrefined administrative units with one that uses dasymetrically refined spatial units. Model diagnostics and spatial distributions of model residuals are assessed to evaluate the model performances in different regions. In particular, we explore changes in the spatial autocorrelation of the model residuals due to spatial refinement of the enumeration units in a selected mountainous region, where the rugged topography induces great shifts of the analytical units i.e., residential land. Such spatial data quality refinement results in a more realistic estimation of the population distribution within administrative units, and thus, in a more accurate modeling of dog tumor incidence patterns. Our results emphasize the benefits of implementing a dasymetric modeling framework in veterinary spatial epidemiology.

A refined definition improves the measurement reliability of the tip-apex distance.

PubMed

Sakagoshi, Daigo; Sawaguchi, Takeshi; Shima, Yosuke; Inoue, Daisuke; Oshima, Takeshi; Goldhahn, Sabine

2016-07-01

Tip-apex distance (TAD) is reported as a good predictor for cut-outs of lag screws and spiral blades in the treatment of intertrochanteric fractures, and surgeons are advised to strive for TAD within 20 mm. However, the femoral neck axis and the position of the lower limb in the lateral radiograph are not clearly defined and can lead to measurement errors. We propose a refined TAD by defining these factors. The objective of this study was to analyze the reliability of this refined TAD. The radiographs of 130 prospective cases with unstable trochanteric fractures were used for the analysis of the refined TAD. The refined TAD was independently measured by 2 raters with clinical experience of more than 10 years (rater 1, 2) and 2 raters with much less clinical experience (rater 3, 4) after they received a training about the new measurement method. Intraclass correlation coefficient (ICC [2,4]) was calculated to assess the interrater reliability. The mean refined TADs were 18.2:18.4:18.2:18.2 mm for rater 1:2:3:4. There was a strong correlation among all four raters (ICC 0.998, (95% CI: 0.998, 0.999). Regardless of the clinical experience of raters, the refined TAD is a reliable tool and can be used to develop new TAD recommendations for predicting failure of fixation. Future studies with larger samples are needed to evaluate the predictive value of the refined TAD. Copyright © 2016 The Japanese Orthopaedic Association. Published by Elsevier B.V. All rights reserved.

78 FR 71607 - Notice of Receipt of Petitions for a Waiver of the Renewable Fuel Standard

Federal Register 2010, 2011, 2012, 2013, 2014

2013-11-29

... refining companies submitted individual petitions to the Administrator that also request a waiver of the... waiver of the 2014 applicable volumes under the RFS. Subsequently, several refining companies submitted... renewable fuel (and RINs) will lead to an inadequate supply of gasoline and diesel, because refiners and...

78 FR 40140 - Proposed CERCLA Administrative Settlement Agreement and Order on Consent for the Mercury Refining...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-03

... and Order on Consent for the Mercury Refining Superfund Site, Towns of Guilderland and Colonie, Albany...'') pertaining to the Mercury Refining Superfund Site (``Site'') located in the Towns of Guilderland and Colonie...-1866. Comments should be sent to the individual identified below and should reference the Mercury...

40 CFR 80.1035 - What are the attest engagement requirements for gasoline toxics compliance applicable to refiners...

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for gasoline toxics compliance applicable to refiners and importers? 80.1035 Section 80.1035... FUELS AND FUEL ADDITIVES Gasoline Toxics Attest Engagements § 80.1035 What are the attest engagement requirements for gasoline toxics compliance applicable to refiners and importers? In addition to the...

40 CFR 80.415 - What are the attest engagement requirements for gasoline sulfur compliance applicable to refiners...

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for gasoline sulfur compliance applicable to refiners and importers? 80.415 Section 80.415... FUELS AND FUEL ADDITIVES Gasoline Sulfur Attest Engagements § 80.415 What are the attest engagement requirements for gasoline sulfur compliance applicable to refiners and importers? In addition to the...

40 CFR 80.415 - What are the attest engagement requirements for gasoline sulfur compliance applicable to refiners...

Code of Federal Regulations, 2012 CFR

2012-07-01

... requirements for gasoline sulfur compliance applicable to refiners and importers? 80.415 Section 80.415... FUELS AND FUEL ADDITIVES Gasoline Sulfur Attest Engagements § 80.415 What are the attest engagement requirements for gasoline sulfur compliance applicable to refiners and importers? In addition to the...

40 CFR 80.1035 - What are the attest engagement requirements for gasoline toxics compliance applicable to refiners...

Code of Federal Regulations, 2012 CFR

2012-07-01

... requirements for gasoline toxics compliance applicable to refiners and importers? 80.1035 Section 80.1035... FUELS AND FUEL ADDITIVES Gasoline Toxics Attest Engagements § 80.1035 What are the attest engagement requirements for gasoline toxics compliance applicable to refiners and importers? In addition to the...

40 CFR 80.415 - What are the attest engagement requirements for gasoline sulfur compliance applicable to refiners...

Code of Federal Regulations, 2011 CFR

2011-07-01

... requirements for gasoline sulfur compliance applicable to refiners and importers? 80.415 Section 80.415... FUELS AND FUEL ADDITIVES Gasoline Sulfur Attest Engagements § 80.415 What are the attest engagement requirements for gasoline sulfur compliance applicable to refiners and importers? In addition to the...

40 CFR 80.240 - What are the small refiner gasoline sulfur standards?

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 17 2013-07-01 2013-07-01 false What are the small refiner gasoline... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.240 What are the small refiner gasoline sulfur standards? (a) The gasoline sulfur standards...

40 CFR 80.415 - What are the attest engagement requirements for gasoline sulfur compliance applicable to refiners...

Code of Federal Regulations, 2013 CFR

2013-07-01

... requirements for gasoline sulfur compliance applicable to refiners and importers? 80.415 Section 80.415... FUELS AND FUEL ADDITIVES Gasoline Sulfur Attest Engagements § 80.415 What are the attest engagement requirements for gasoline sulfur compliance applicable to refiners and importers? In addition to the...

40 CFR 80.415 - What are the attest engagement requirements for gasoline sulfur compliance applicable to refiners...

Code of Federal Regulations, 2014 CFR

2014-07-01

... requirements for gasoline sulfur compliance applicable to refiners and importers? 80.415 Section 80.415... FUELS AND FUEL ADDITIVES Gasoline Sulfur Attest Engagements § 80.415 What are the attest engagement requirements for gasoline sulfur compliance applicable to refiners and importers? In addition to the...

40 CFR 80.240 - What are the small refiner gasoline sulfur standards?

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 16 2010-07-01 2010-07-01 false What are the small refiner gasoline... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.240 What are the small refiner gasoline sulfur standards? (a) The gasoline sulfur standards...

40 CFR 80.1035 - What are the attest engagement requirements for gasoline toxics compliance applicable to refiners...

Code of Federal Regulations, 2014 CFR

2014-07-01

... requirements for gasoline toxics compliance applicable to refiners and importers? 80.1035 Section 80.1035... FUELS AND FUEL ADDITIVES Gasoline Toxics Attest Engagements § 80.1035 What are the attest engagement requirements for gasoline toxics compliance applicable to refiners and importers? In addition to the...

40 CFR 80.240 - What are the small refiner gasoline sulfur standards?

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 17 2012-07-01 2012-07-01 false What are the small refiner gasoline... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.240 What are the small refiner gasoline sulfur standards? (a) The gasoline sulfur standards...

40 CFR 80.1035 - What are the attest engagement requirements for gasoline toxics compliance applicable to refiners...

Code of Federal Regulations, 2011 CFR

2011-07-01

... requirements for gasoline toxics compliance applicable to refiners and importers? 80.1035 Section 80.1035... FUELS AND FUEL ADDITIVES Gasoline Toxics Attest Engagements § 80.1035 What are the attest engagement requirements for gasoline toxics compliance applicable to refiners and importers? In addition to the...

40 CFR 80.1035 - What are the attest engagement requirements for gasoline toxics compliance applicable to refiners...

Code of Federal Regulations, 2013 CFR

2013-07-01

... requirements for gasoline toxics compliance applicable to refiners and importers? 80.1035 Section 80.1035... FUELS AND FUEL ADDITIVES Gasoline Toxics Attest Engagements § 80.1035 What are the attest engagement requirements for gasoline toxics compliance applicable to refiners and importers? In addition to the...

40 CFR 80.240 - What are the small refiner gasoline sulfur standards?

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 17 2014-07-01 2014-07-01 false What are the small refiner gasoline... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.240 What are the small refiner gasoline sulfur standards? (a) The gasoline sulfur standards...

40 CFR 80.1630 - Sampling and testing requirements for refiners, gasoline importers and producers and importers of...

Code of Federal Regulations, 2014 CFR

2014-07-01

... refiners, gasoline importers and producers and importers of certified ethanol denaturant. 80.1630 Section...) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur § 80.1630 Sampling and testing requirements for refiners, gasoline importers and producers and importers of certified ethanol denaturant. (a) Sample and...

40 CFR 80.240 - What are the small refiner gasoline sulfur standards?

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 16 2011-07-01 2011-07-01 false What are the small refiner gasoline... (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.240 What are the small refiner gasoline sulfur standards? (a) The gasoline sulfur standards...

40 CFR 80.552 - What compliance options are available to motor vehicle diesel fuel small refiners?

Code of Federal Regulations, 2010 CFR

2010-07-01

... to motor vehicle diesel fuel small refiners? 80.552 Section 80.552 Protection of Environment... Motor Vehicle Diesel Fuel; Nonroad, Locomotive, and Marine Diesel Fuel; and ECA Marine Fuel Small Refiner Hardship Provisions § 80.552 What compliance options are available to motor vehicle diesel fuel...

40 CFR 80.552 - What compliance options are available to motor vehicle diesel fuel small refiners?

Code of Federal Regulations, 2011 CFR

2011-07-01

... to motor vehicle diesel fuel small refiners? 80.552 Section 80.552 Protection of Environment... Motor Vehicle Diesel Fuel; Nonroad, Locomotive, and Marine Diesel Fuel; and ECA Marine Fuel Small Refiner Hardship Provisions § 80.552 What compliance options are available to motor vehicle diesel fuel...

75 FR 8677 - Seamless Refined Copper Pipe and Tube From the People's Republic of China and Mexico...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-02-25

... Copper Pipe and Tube From the People's Republic of China and Mexico: Postponement of Preliminary... Commerce (``the Department'') initiated the antidumping investigations of Seamless Refined Copper Pipe and Tube from the People's Republic of China and Mexico. See Seamless Refined Copper Pipe and Tube from the...

40 CFR 80.250 - How is the small refiner sulfur baseline and volume determined?

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 17 2012-07-01 2012-07-01 false How is the small refiner sulfur... AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.250 How is the small refiner sulfur baseline and volume determined? (a)(1) The...

40 CFR 80.250 - How is the small refiner sulfur baseline and volume determined?

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 16 2011-07-01 2011-07-01 false How is the small refiner sulfur... AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.250 How is the small refiner sulfur baseline and volume determined? (a)(1) The...

78 FR 21500 - Proposed Collection; Comment Request for Notice 2009-90

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-10

... 2009- 90, Production Tax Credit for Refined Coal. DATES: Written comments should be received on or... INFORMATION: Title: Production Tax Credit for Refined Coal. OMB Number: 1545-2158. Notice Number: Notice 2009... the tax credit under Sec. 45 of the Internal Revenue Code (Code) for refined coal. Current Actions...

40 CFR 80.250 - How is the small refiner sulfur baseline and volume determined?

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 17 2014-07-01 2014-07-01 false How is the small refiner sulfur... AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.250 How is the small refiner sulfur baseline and volume determined? (a)(1) The...

40 CFR 80.250 - How is the small refiner sulfur baseline and volume determined?

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 17 2013-07-01 2013-07-01 false How is the small refiner sulfur... AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.250 How is the small refiner sulfur baseline and volume determined? (a)(1) The...

40 CFR 80.250 - How is the small refiner sulfur baseline and volume determined?

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 16 2010-07-01 2010-07-01 false How is the small refiner sulfur... AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Hardship Provisions § 80.250 How is the small refiner sulfur baseline and volume determined? (a)(1) The...

78 FR 49508 - Tesoro Refining & Marketing Company LLC; Supplemental Notice That Initial Market-Based Rate...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-14

... Refining & Marketing Company LLC; Supplemental Notice That Initial Market-Based Rate Filing Includes... proceeding of Tesoro Refining & Marketing Company LLC's application for market-based rate authority, with an... of protests and interventions in lieu of paper, using the FERC Online links at http://www.ferc.gov...

78 FR 16262 - Tesoro Refining & Marketing Company LLC; Supplemental Notice That Initial Market-Based Rate...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-14

... Refining & Marketing Company LLC; Supplemental Notice That Initial Market-Based Rate Filing Includes... proceeding, of Tesoro Refining & Marketing Company LLC's application for market- based rate authority, with... submission of protests and interventions in lieu of paper, using the FERC Online links at http://www.ferc.gov...

Carpet: Adaptive Mesh Refinement for the Cactus Framework

NASA Astrophysics Data System (ADS)

Schnetter, Erik; Hawley, Scott; Hawke, Ian

2016-11-01

Carpet is an adaptive mesh refinement and multi-patch driver for the Cactus Framework (ascl:1102.013). Cactus is a software framework for solving time-dependent partial differential equations on block-structured grids, and Carpet acts as driver layer providing adaptive mesh refinement, multi-patch capability, as well as parallelization and efficient I/O.

A novel non-uniform control vector parameterization approach with time grid refinement for flight level tracking optimal control problems.

PubMed

Liu, Ping; Li, Guodong; Liu, Xinggao; Xiao, Long; Wang, Yalin; Yang, Chunhua; Gui, Weihua

2018-02-01

High quality control method is essential for the implementation of aircraft autopilot system. An optimal control problem model considering the safe aerodynamic envelop is therefore established to improve the control quality of aircraft flight level tracking. A novel non-uniform control vector parameterization (CVP) method with time grid refinement is then proposed for solving the optimal control problem. By introducing the Hilbert-Huang transform (HHT) analysis, an efficient time grid refinement approach is presented and an adaptive time grid is automatically obtained. With this refinement, the proposed method needs fewer optimization parameters to achieve better control quality when compared with uniform refinement CVP method, whereas the computational cost is lower. Two well-known flight level altitude tracking problems and one minimum time cost problem are tested as illustrations and the uniform refinement control vector parameterization method is adopted as the comparative base. Numerical results show that the proposed method achieves better performances in terms of optimization accuracy and computation cost; meanwhile, the control quality is efficiently improved. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Value-added potential of expeller-pressed canola oil refining: characterization of sinapic acid derivatives and tocopherols from byproducts.

PubMed

Chen, Yougui; Thiyam-Hollander, Usha; Barthet, Veronique J; Aachary, Ayyappan A

2014-10-08

Valuable phenolic antioxidants are lost during oil refining, but evaluation of their occurrence in refining byproducts is lacking. Rapeseed and canola oil are both rich sources of sinapic acid derivatives and tocopherols. The retention and loss of sinapic acid derivatives and tocopherols in commercially produced expeller-pressed canola oils subjected to various refining steps and the respective byproducts were investigated. Loss of canolol (3) and tocopherols were observed during bleaching (84.9%) and deodorization (37.6%), respectively. Sinapic acid (2) (42.9 μg/g), sinapine (1) (199 μg/g), and canolol (344 μg/g) were found in the refining byproducts, namely, soap stock, spent bleaching clay, and wash water, for the first time. Tocopherols (3.75 mg/g) and other nonidentified phenolic compounds (2.7 mg sinapic acid equivalent/g) were found in deodistillates, a byproduct of deodorization. DPPH radical scavenging confirmed the antioxidant potential of the byproducts. This study confirms the value-added potential of byproducts of refining as sources of endogenous phenolics.

Incremental triangulation by way of edge swapping and local optimization

NASA Technical Reports Server (NTRS)

Wiltberger, N. Lyn

1994-01-01

This document is intended to serve as an installation, usage, and basic theory guide for the two dimensional triangulation software 'HARLEY' written for the Silicon Graphics IRIS workstation. This code consists of an incremental triangulation algorithm based on point insertion and local edge swapping. Using this basic strategy, several types of triangulations can be produced depending on user selected options. For example, local edge swapping criteria can be chosen which minimizes the maximum interior angle (a MinMax triangulation) or which maximizes the minimum interior angle (a MaxMin or Delaunay triangulation). It should be noted that the MinMax triangulation is generally only locally optical (not globally optimal) in this measure. The MaxMin triangulation, however, is both locally and globally optical. In addition, Steiner triangulations can be constructed by inserting new sites at triangle circumcenters followed by edge swapping based on the MaxMin criteria. Incremental insertion of sites also provides flexibility in choosing cell refinement criteria. A dynamic heap structure has been implemented in the code so that once a refinement measure is specified (i.e., maximum aspect ratio or some measure of a solution gradient for the solution adaptive grid generation) the cell with the largest value of this measure is continually removed from the top of the heap and refined. The heap refinement strategy allows the user to specify either the number of cells desired or refine the mesh until all cell refinement measures satisfy a user specified tolerance level. Since the dynamic heap structure is constantly updated, the algorithm always refines the particular cell in the mesh with the largest refinement criteria value. The code allows the user to: triangulate a cloud of prespecified points (sites), triangulate a set of prespecified interior points constrained by prespecified boundary curve(s), Steiner triangulate the interior/exterior of prespecified boundary curve(s), refine existing triangulations based on solution error measures, and partition meshes based on the Cuthill-McKee, spectral, and coordinate bisection strategies.

Three-dimensional local grid refinement for block-centered finite-difference groundwater models using iteratively coupled shared nodes: A new method of interpolation and analysis of errors

USGS Publications Warehouse

Mehl, S.; Hill, M.C.

2004-01-01

This paper describes work that extends to three dimensions the two-dimensional local-grid refinement method for block-centered finite-difference groundwater models of Mehl and Hill [Development and evaluation of a local grid refinement method for block-centered finite-difference groundwater models using shared nodes. Adv Water Resour 2002;25(5):497-511]. In this approach, the (parent) finite-difference grid is discretized more finely within a (child) sub-region. The grid refinement method sequentially solves each grid and uses specified flux (parent) and specified head (child) boundary conditions to couple the grids. Iteration achieves convergence between heads and fluxes of both grids. Of most concern is how to interpolate heads onto the boundary of the child grid such that the physics of the parent-grid flow is retained in three dimensions. We develop a new two-step, "cage-shell" interpolation method based on the solution of the flow equation on the boundary of the child between nodes shared with the parent grid. Error analysis using a test case indicates that the shared-node local grid refinement method with cage-shell boundary head interpolation is accurate and robust, and the resulting code is used to investigate three-dimensional local grid refinement of stream-aquifer interactions. Results reveal that (1) the parent and child grids interact to shift the true head and flux solution to a different solution where the heads and fluxes of both grids are in equilibrium, (2) the locally refined model provided a solution for both heads and fluxes in the region of the refinement that was more accurate than a model without refinement only if iterations are performed so that both heads and fluxes are in equilibrium, and (3) the accuracy of the coupling is limited by the parent-grid size - A coarse parent grid limits correct representation of the hydraulics in the feedback from the child grid.

Comparison of Selected EIA-782 Data With Other Data Sources

EIA Publications

2012-01-01

This article compares annual average prices reported from the EIA-782 survey series for residential No. 2 distillate, on-highway diesel fuel, retail regular motor gasoline, refiner No. 2 fuel oil for resale, refiner No. 2 diesel fuel for resale, refiner regular motor gasoline for resale, and refiner kerosene-type jet fuel for resale with annual average prices reported by other sources. In terms of volume, it compares EIA-782C Prime Supplier annual volumes for motor gasoline (all grades), distillate fuel oil, kerosene-type jet fuel and residual fuel oil with annual volumes from other sources.

Integrated process for the solvent refining of coal

DOEpatents

Garg, Diwakar

1983-01-01

A process is set forth for the integrated liquefaction of coal by the catalytic solvent refining of a feed coal in a first stage to liquid and solid products and the catalytic hydrogenation of the solid product in a second stage to produce additional liquid product. A fresh inexpensive, throw-away catalyst is utilized in the second stage hydrogenation of the solid product and this catalyst is recovered and recycled for catalyst duty in the solvent refining stage without any activation steps performed on the used catalyst prior to its use in the solvent refining of feed coal.

Aerodynamic design optimization via reduced Hessian SQP with solution refining

NASA Technical Reports Server (NTRS)

Feng, Dan; Pulliam, Thomas H.

1995-01-01

An all-at-once reduced Hessian Successive Quadratic Programming (SQP) scheme has been shown to be efficient for solving aerodynamic design optimization problems with a moderate number of design variables. This paper extends this scheme to allow solution refining. In particular, we introduce a reduced Hessian refining technique that is critical for making a smooth transition of the Hessian information from coarse grids to fine grids. Test results on a nozzle design using quasi-one-dimensional Euler equations show that through solution refining the efficiency and the robustness of the all-at-once reduced Hessian SQP scheme are significantly improved.

Microstructural characteristics of adiabatic shear localization in a metastable beta titanium alloy deformed at high strain rate and elevated temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhan, Hongyi, E-mail: h.zhan@uq.edu.au; Zeng, Weidong; Wang, Gui

2015-04-15

The microstructural evolution and grain refinement within adiabatic shear bands in the Ti6554 alloy deformed at high strain rates and elevated temperatures have been characterized using transmission electron microscopy. No stress drops were observed in the corresponding stress–strain curve, indicating that the initiation of adiabatic shear bands does not lead to the loss of load capacity for the Ti6554 alloy. The outer region of the shear bands mainly consists of cell structures bounded by dislocation clusters. Equiaxed subgrains in the core area of the shear band can be evolved from the subdivision of cell structures or reconstruction and transverse segmentationmore » of dislocation clusters. It is proposed that dislocation activity dominates the grain refinement process. The rotational recrystallization mechanism may operate as the kinetic requirements for it are fulfilled. The coexistence of different substructures across the shear bands implies that the microstructural evolution inside the shear bands is not homogeneous and different grain refinement mechanisms may operate simultaneously to refine the structure. - Graphical abstract: Display Omitted - Highlights: • The microstructure within the adiabatic shear band was characterized by TEM. • No stress drops were observed in the corresponding stress–strain curve. • Dislocation activity dominated the grain refinement process. • The kinetic requirements for rotational recrystallization mechanism were fulfilled. • Different grain refinement mechanisms operated simultaneously to refine the structure.« less

KoBaMIN: a knowledge-based minimization web server for protein structure refinement.

PubMed

Rodrigues, João P G L M; Levitt, Michael; Chopra, Gaurav

2012-07-01

The KoBaMIN web server provides an online interface to a simple, consistent and computationally efficient protein structure refinement protocol based on minimization of a knowledge-based potential of mean force. The server can be used to refine either a single protein structure or an ensemble of proteins starting from their unrefined coordinates in PDB format. The refinement method is particularly fast and accurate due to the underlying knowledge-based potential derived from structures deposited in the PDB; as such, the energy function implicitly includes the effects of solvent and the crystal environment. Our server allows for an optional but recommended step that optimizes stereochemistry using the MESHI software. The KoBaMIN server also allows comparison of the refined structures with a provided reference structure to assess the changes brought about by the refinement protocol. The performance of KoBaMIN has been benchmarked widely on a large set of decoys, all models generated at the seventh worldwide experiments on critical assessment of techniques for protein structure prediction (CASP7) and it was also shown to produce top-ranking predictions in the refinement category at both CASP8 and CASP9, yielding consistently good results across a broad range of model quality values. The web server is fully functional and freely available at http://csb.stanford.edu/kobamin.

Separation of Cs and Sr from LiCl-KCl eutectic salt via a zone-refining process for pyroprocessing waste salt minimization

NASA Astrophysics Data System (ADS)

Shim, Moonsoo; Choi, Ho-Gil; Choi, Jeong-Hun; Yi, Kyung-Woo; Lee, Jong-Hyeon

2017-08-01

The purification of a LiCl-KCl salt mixture was carried out by a zone-refining process. To improve the throughput of zone refining, three heaters were installed in the zone refiner. The zone-refining method was used to grow pure LiCl-KCl salt ingots from a LiCl-KCl-CsCl-SrCl2 salt mixture. The main investigated parameters were the heater speed and the number of passes. From each zone-refined salt ingot, samples were collected axially along the salt ingot and the concentrations of Sr and Cs were determined. Experimental results show that the Sr and Cs concentrations at the initial region of the ingot were low and increased to a maximum at the final freezing region of the salt ingot. Concentration results of the zone-refined salt were compared with theoretical results furnished by the proposed model to validate its predictions. The keff values for Sr and Cs were 0.55 and 0.47, respectively. The correlation between the salt composition and separation behavior was also investigated. The keff values of the Sr in LiCl-KCl-SrCl2 and the Cs in LiCl-KCl-CsCl were found to be 0.53 and 0.44, respectively, by fitting the experimental data into the proposed model.

Improved ligand geometries in crystallographic refinement using AFITT in PHENIX

DOE PAGES

Janowski, Pawel A.; Moriarty, Nigel W.; Kelley, Brian P.; ...

2016-08-31

Modern crystal structure refinement programs rely on geometry restraints to overcome the challenge of a low data-to-parameter ratio. While the classical Engh and Huber restraints work well for standard amino-acid residues, the chemical complexity of small-molecule ligands presents a particular challenge. Most current approaches either limit ligand restraints to those that can be readily described in the Crystallographic Information File (CIF) format, thus sacrificing chemical flexibility and energetic accuracy, or they employ protocols that substantially lengthen the refinement time, potentially hindering rapid automated refinement workflows.PHENIX–AFITTrefinement uses a full molecular-mechanics force field for user-selected small-molecule ligands during refinement, eliminating the potentiallymore » difficult problem of finding or generating high-quality geometry restraints. It is fully integrated with a standard refinement protocol and requires practically no additional steps from the user, making it ideal for high-throughput workflows.PHENIX–AFITTrefinements also handle multiple ligands in a single model, alternate conformations and covalently bound ligands. Here, the results of combiningAFITTand thePHENIXsoftware suite on a data set of 189 protein–ligand PDB structures are presented. Refinements usingPHENIX–AFITTsignificantly reduce ligand conformational energy and lead to improved geometries without detriment to the fit to the experimental data. Finally, for the data presented,PHENIX–AFITTrefinements result in more chemically accurate models for small-molecule ligands.« less

Atomic modeling of cryo-electron microscopy reconstructions--joint refinement of model and imaging parameters.

PubMed

Chapman, Michael S; Trzynka, Andrew; Chapman, Brynmor K

2013-04-01

When refining the fit of component atomic structures into electron microscopic reconstructions, use of a resolution-dependent atomic density function makes it possible to jointly optimize the atomic model and imaging parameters of the microscope. Atomic density is calculated by one-dimensional Fourier transform of atomic form factors convoluted with a microscope envelope correction and a low-pass filter, allowing refinement of imaging parameters such as resolution, by optimizing the agreement of calculated and experimental maps. A similar approach allows refinement of atomic displacement parameters, providing indications of molecular flexibility even at low resolution. A modest improvement in atomic coordinates is possible following optimization of these additional parameters. Methods have been implemented in a Python program that can be used in stand-alone mode for rigid-group refinement, or embedded in other optimizers for flexible refinement with stereochemical restraints. The approach is demonstrated with refinements of virus and chaperonin structures at resolutions of 9 through 4.5 Å, representing regimes where rigid-group and fully flexible parameterizations are appropriate. Through comparisons to known crystal structures, flexible fitting by RSRef is shown to be an improvement relative to other methods and to generate models with all-atom rms accuracies of 1.5-2.5 Å at resolutions of 4.5-6 Å. Copyright © 2013 Elsevier Inc. All rights reserved.

Grid-size dependence of Cauchy boundary conditions used to simulate stream-aquifer interactions

USGS Publications Warehouse

Mehl, S.; Hill, M.C.

2010-01-01

This work examines the simulation of stream–aquifer interactions as grids are refined vertically and horizontally and suggests that traditional methods for calculating conductance can produce inappropriate values when the grid size is changed. Instead, different grid resolutions require different estimated values. Grid refinement strategies considered include global refinement of the entire model and local refinement of part of the stream. Three methods of calculating the conductance of the Cauchy boundary conditions are investigated. Single- and multi-layer models with narrow and wide streams produced stream leakages that differ by as much as 122% as the grid is refined. Similar results occur for globally and locally refined grids, but the latter required as little as one-quarter the computer execution time and memory and thus are useful for addressing some scale issues of stream–aquifer interactions. Results suggest that existing grid-size criteria for simulating stream–aquifer interactions are useful for one-layer models, but inadequate for three-dimensional models. The grid dependence of the conductance terms suggests that values for refined models using, for example, finite difference or finite-element methods, cannot be determined from previous coarse-grid models or field measurements. Our examples demonstrate the need for a method of obtaining conductances that can be translated to different grid resolutions and provide definitive test cases for investigating alternative conductance formulations.

3D magnetospheric parallel hybrid multi-grid method applied to planet–plasma interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leclercq, L., E-mail: ludivine.leclercq@latmos.ipsl.fr; Modolo, R., E-mail: ronan.modolo@latmos.ipsl.fr; Leblanc, F.

2016-03-15

We present a new method to exploit multiple refinement levels within a 3D parallel hybrid model, developed to study planet–plasma interactions. This model is based on the hybrid formalism: ions are kinetically treated whereas electrons are considered as a inertia-less fluid. Generally, ions are represented by numerical particles whose size equals the volume of the cells. Particles that leave a coarse grid subsequently entering a refined region are split into particles whose volume corresponds to the volume of the refined cells. The number of refined particles created from a coarse particle depends on the grid refinement rate. In order tomore » conserve velocity distribution functions and to avoid calculations of average velocities, particles are not coalesced. Moreover, to ensure the constancy of particles' shape function sizes, the hybrid method is adapted to allow refined particles to move within a coarse region. Another innovation of this approach is the method developed to compute grid moments at interfaces between two refinement levels. Indeed, the hybrid method is adapted to accurately account for the special grid structure at the interfaces, avoiding any overlapping grid considerations. Some fundamental test runs were performed to validate our approach (e.g. quiet plasma flow, Alfven wave propagation). Lastly, we also show a planetary application of the model, simulating the interaction between Jupiter's moon Ganymede and the Jovian plasma.« less

Glycidyl fatty acid esters in refined edible oils: A review on formation, occurrence, analysis, and elimination methods

USDA-ARS?s Scientific Manuscript database

Glycidyl fatty acid esters (GEs), one of the main contaminants in processed oil, are mainly formed during the deodorization step in the oil refining process of edible oils and therefore occur in almost all refined edible oils. GEs are potential carcinogens, due to the fact that they hydrolyze into t...

75 FR 53013 - Fiscal Year 2011 Tariff-rate Quota Allocations for Raw Cane Sugar, Refined and Specialty Sugar...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-30

... for Raw Cane Sugar, Refined and Specialty Sugar, and Sugar-containing Products; Revision AGENCY... August 17, 2010 concerning Fiscal Year 2011 tariff-rate quota allocations of raw cane sugar, refined and... announced that sugar entering the United States under the Fiscal Year 2011 raw sugar tariff-rate quota will...

Fiberboards from loblolly pine refiner groundwood: effects of gross wood characteristics and board density

Treesearch

Charles W. McMillin

1968-01-01

Boards for insulation and and structural uses are being manufactured in increasing quantities. The coarse fiber required for these products can be disk-refined from untreated wood chips. Since such fiber is produced in essentially one mechanical operation, continuous control is required of the raw material as well as the refining process.

78 FR 46938 - St. Paul Park Refining Co. LLC v. Enbridge Pipelines (North Dakota) LLC; Notice of Complaint

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-02

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. OR13-28-000] St. Paul Park..., 2013, St. Paul Park Refining Co. LLC (Complainant) filed a formal complaint against Enbridge Pipelines... regulatory basis. St. Paul Park Refining Co. LLC certifies that copies of the complaint were served on the...

40 CFR 80.620 - What are the additional requirements for diesel fuel or distillates produced by foreign...

Code of Federal Regulations, 2013 CFR

2013-07-01

... include review and copying of any documents related to: (A) Refinery baseline establishment, if applicable...-Diesel. (b) Baseline. For any foreign refiner to obtain approval under the diesel foreign refiner program... subpart. To obtain approval the refiner is required, as applicable, to demonstrate a volume baseline under...

Major new insights into the cause of floc formation in alcohol beverages sweetened with refined cane sugars

USDA-ARS?s Scientific Manuscript database

The sporadic appearance of floc from refined, white sugar in alcoholic beverages is a large concern to both beverage manufacturers and sugar refiners. With the declining use of high fructose corn syrup as a beverage sweetener in recent years, floc from cane sugars remains a technical problem that i...

40 CFR 80.1465 - What are the additional requirements under this subpart for foreign small refiners, foreign small...

Code of Federal Regulations, 2010 CFR

2010-07-01

... storage tanks, vessels, and pipelines. (iii) EPA inspectors and auditors may be EPA employees or..., including work papers. (vi) Inspections and audits may include interviewing employees. (vii) Any employee of... on the foreign refiner or any employee of the foreign refiner for any action by EPA or otherwise by...

40 CFR 80.1465 - What are the additional requirements under this subpart for foreign small refiners, foreign small...

Code of Federal Regulations, 2011 CFR

2011-07-01

... storage tanks, vessels, and pipelines. (iii) EPA inspectors and auditors may be EPA employees or..., including work papers. (vi) Inspections and audits may include interviewing employees. (vii) Any employee of... on the foreign refiner or any employee of the foreign refiner for any action by EPA or otherwise by...

40 CFR 80.1285 - How does a refiner apply for a benzene baseline?

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 16 2010-07-01 2010-07-01 false How does a refiner apply for a benzene... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Averaging, Banking and Trading (abt) Program § 80.1285 How does a refiner apply for a benzene baseline? (a) A benzene baseline...

40 CFR 80.1285 - How does a refiner apply for a benzene baseline?

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 17 2012-07-01 2012-07-01 false How does a refiner apply for a benzene... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Averaging, Banking and Trading (abt) Program § 80.1285 How does a refiner apply for a benzene baseline? (a) A benzene baseline...

40 CFR 80.1285 - How does a refiner apply for a benzene baseline?

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 17 2014-07-01 2014-07-01 false How does a refiner apply for a benzene... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Averaging, Banking and Trading (abt) Program § 80.1285 How does a refiner apply for a benzene baseline? (a) A benzene baseline...

40 CFR 80.1285 - How does a refiner apply for a benzene baseline?

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 16 2011-07-01 2011-07-01 false How does a refiner apply for a benzene... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Averaging, Banking and Trading (abt) Program § 80.1285 How does a refiner apply for a benzene baseline? (a) A benzene baseline...

40 CFR 80.1285 - How does a refiner apply for a benzene baseline?

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 17 2013-07-01 2013-07-01 false How does a refiner apply for a benzene... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Averaging, Banking and Trading (abt) Program § 80.1285 How does a refiner apply for a benzene baseline? (a) A benzene baseline...

40 CFR 80.285 - Who may generate credits under the ABT program?

Code of Federal Regulations, 2010 CFR

2010-07-01

... who produce gasoline from crude oil, and are: (i) Refiners who establish a sulfur baseline under § 80.295 for a refinery; (ii) Foreign refiners for refineries with an approved baseline under § 80.94, or refineries with baselines established in accordance with § 80.290(d); or (iii) Small refiners for any...

76 FR 45246 - Tesoro Refining and Marketing Company v. SFPP, L.P.; Notice of Complaint

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-28

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. OR11-19-000] Tesoro Refining and Marketing Company v. SFPP, L.P.; Notice of Complaint Take notice that on July 20, 2011, pursuant...), Tesoro Refining and Marketing Company (Tesoro) filed a formal complaint against SFPP, L.P. (SFPP). Tesoro...

Aspects of Western Refining, Inc.'s Proposed Acquisition of Giant Industries, Inc.

EIA Publications

2006-01-01

Presentation of company-level, non-proprietary data and relevant aggregate data for U.S. refinery capacity and gasoline marketing of Western Refining and Giant Industries to inform discussions of Western Refining Inc.'s proposed acquisition of Giant Industries Inc. for a total of $1.5 billion, which was announced August 28, 2006.

40 CFR 80.290 - How does a refiner apply for a sulfur baseline?

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 17 2014-07-01 2014-07-01 false How does a refiner apply for a sulfur... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Averaging, Banking and Trading (abt) Program-General Information § 80.290 How does a refiner apply for a sulfur baseline? (a) The...

40 CFR 80.290 - How does a refiner apply for a sulfur baseline?

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 16 2010-07-01 2010-07-01 false How does a refiner apply for a sulfur... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Averaging, Banking and Trading (abt) Program-General Information § 80.290 How does a refiner apply for a sulfur baseline? (a) The...

40 CFR 80.290 - How does a refiner apply for a sulfur baseline?

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 16 2011-07-01 2011-07-01 false How does a refiner apply for a sulfur... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Averaging, Banking and Trading (abt) Program-General Information § 80.290 How does a refiner apply for a sulfur baseline? (a) The...

40 CFR 80.290 - How does a refiner apply for a sulfur baseline?

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 17 2012-07-01 2012-07-01 false How does a refiner apply for a sulfur... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Averaging, Banking and Trading (abt) Program-General Information § 80.290 How does a refiner apply for a sulfur baseline? (a) The...

40 CFR 80.290 - How does a refiner apply for a sulfur baseline?

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 17 2013-07-01 2013-07-01 false How does a refiner apply for a sulfur... PROGRAMS (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Sulfur Averaging, Banking and Trading (abt) Program-General Information § 80.290 How does a refiner apply for a sulfur baseline? (a) The...

78 FR 16493 - ExxonMobil Canada Energy, Flint Hills Resources Canada, LP, Imperial Oil, NOVA Chemical (Canada...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-15

.... Paul Park Refining Co. LLC, Suncor Energy Marketing, Inc., United Refining Company v. Enbridge Energy..., Inc., Phillips 66 Canada ULC, St. Paul Park Refining Co. LLC, Suncor Energy Marketing, Inc., and... assistance with any FERC Online service, please email [email protected] , or call (866) 208-3676...

26 CFR 1.954-8 - Foreign base company oil related income.

Code of Federal Regulations, 2014 CFR

2014-04-01

... refined oil in country A. In addition, assume that country A is a net exporter of crude oil. As in Example...) Special rules for applying the extraction exception of paragraph (a)(1)(i) of this section—(1) Refining income described in section 907(c)(2)(A). With regard to a controlled foreign corporation's refining...

26 CFR 1.954-8 - Foreign base company oil related income.

Code of Federal Regulations, 2011 CFR

2011-04-01

... refined oil in country A. In addition, assume that country A is a net exporter of crude oil. As in Example...) Special rules for applying the extraction exception of paragraph (a)(1)(i) of this section—(1) Refining income described in section 907(c)(2)(A). With regard to a controlled foreign corporation's refining...

26 CFR 1.954-8 - Foreign base company oil related income.

Code of Federal Regulations, 2013 CFR

2013-04-01

... refined oil in country A. In addition, assume that country A is a net exporter of crude oil. As in Example...) Special rules for applying the extraction exception of paragraph (a)(1)(i) of this section—(1) Refining income described in section 907(c)(2)(A). With regard to a controlled foreign corporation's refining...

Applying an Empirical Hydropathic Forcefield in Refinement May Improve Low-Resolution Protein X-Ray Crystal Structures

PubMed Central

Koparde, Vishal N.; Scarsdale, J. Neel; Kellogg, Glen E.

2011-01-01

Background The quality of X-ray crystallographic models for biomacromolecules refined from data obtained at high-resolution is assured by the data itself. However, at low-resolution, >3.0 Å, additional information is supplied by a forcefield coupled with an associated refinement protocol. These resulting structures are often of lower quality and thus unsuitable for downstream activities like structure-based drug discovery. Methodology An X-ray crystallography refinement protocol that enhances standard methodology by incorporating energy terms from the HINT (Hydropathic INTeractions) empirical forcefield is described. This protocol was tested by refining synthetic low-resolution structural data derived from 25 diverse high-resolution structures, and referencing the resulting models to these structures. The models were also evaluated with global structural quality metrics, e.g., Ramachandran score and MolProbity clashscore. Three additional structures, for which only low-resolution data are available, were also re-refined with this methodology. Results The enhanced refinement protocol is most beneficial for reflection data at resolutions of 3.0 Å or worse. At the low-resolution limit, ≥4.0 Å, the new protocol generated models with Cα positions that have RMSDs that are 0.18 Å more similar to the reference high-resolution structure, Ramachandran scores improved by 13%, and clashscores improved by 51%, all in comparison to models generated with the standard refinement protocol. The hydropathic forcefield terms are at least as effective as Coulombic electrostatic terms in maintaining polar interaction networks, and significantly more effective in maintaining hydrophobic networks, as synthetic resolution is decremented. Even at resolutions ≥4.0 Å, these latter networks are generally native-like, as measured with a hydropathic interactions scoring tool. PMID:21246043

Differentiation of refined and virgin edible oils by means of the trans- and cis-phytol isomer distribution.

PubMed

Vetter, Walter; Schröder, Markus; Lehnert, Katja

2012-06-20

The differentiation of nonrefined (e.g., cold-pressed) and refined edible oils is an important task in food control because of the higher commercial value of the former. Here, we explored the suitability of the relative abundance of cis-phytol as a marker for authentication of nonrefined edible oils. Phytol, the tetramethyl-branched, monoenoic alcohol, is found widespread in nature as a part of chlorophyll. In chlorophyll, only trans-phytol is found. In this study, we present a method for the analysis of the phytol isomers, considering that traces of cis-phytol (contributing 0.1% to the phytol content) can be determined next to trans-phytol. For this purpose, phytol was gathered with the unsaponifiable matter from the oil, trimethylsilylated, and analyzed by gas chromatography coupled to mass spectrometry. With this method, 27 samples of edible oils (16 refined and 11 nonrefined edible oils) were analyzed for the abundance of cis-phytol relative to trans-phytol. In the nonrefined oils (e.g., olive oil, rapeseed oil, maize oil, and sunflower oil), cis-phytol contributed 0.1% (n = 3) or less (n = 8) to the phytol content. In contrast, the refined olive oils (n = 4) contained a share of 1.3-3% cis-phytol; the refined rapeseed oil (n = 3) contained a share of 0.7-1.0% cis-phytol; and the refined sunflower oil (n = 4) contained a share of 0.3-0.9% cis-phytol. Only one refined pomegranate kernel did not contain cis-phytol. The phytol concentration was not suited to distinguish nonrefined from refined oils. In contrast, our data suggest that the virtual absence of cis-phytol can be used as a marker for nonrefined (e.g., cold-pressed) edible oils.

Total antioxidant content of alternatives to refined sugar.

PubMed

Phillips, Katherine M; Carlsen, Monica H; Blomhoff, Rune

2009-01-01

Oxidative damage is implicated in the etiology of cancer, cardiovascular disease, and other degenerative disorders. Recent nutritional research has focused on the antioxidant potential of foods, while current dietary recommendations are to increase the intake of antioxidant-rich foods rather than supplement specific nutrients. Many alternatives to refined sugar are available, including raw cane sugar, plant saps/syrups (eg, maple syrup, agave nectar), molasses, honey, and fruit sugars (eg, date sugar). Unrefined sweeteners were hypothesized to contain higher levels of antioxidants, similar to the contrast between whole and refined grain products. To compare the total antioxidant content of natural sweeteners as alternatives to refined sugar. The ferric-reducing ability of plasma (FRAP) assay was used to estimate total antioxidant capacity. Major brands of 12 types of sweeteners as well as refined white sugar and corn syrup were sampled from retail outlets in the United States. Substantial differences in total antioxidant content of different sweeteners were found. Refined sugar, corn syrup, and agave nectar contained minimal antioxidant activity (<0.01 mmol FRAP/100 g); raw cane sugar had a higher FRAP (0.1 mmol/100 g). Dark and blackstrap molasses had the highest FRAP (4.6 to 4.9 mmol/100 g), while maple syrup, brown sugar, and honey showed intermediate antioxidant capacity (0.2 to 0.7 mmol FRAP/100 g). Based on an average intake of 130 g/day refined sugars and the antioxidant activity measured in typical diets, substituting alternative sweeteners could increase antioxidant intake an average of 2.6 mmol/day, similar to the amount found in a serving of berries or nuts. Many readily available alternatives to refined sugar offer the potential benefit of antioxidant activity.

Examining the integrity of measurement of cognitive abilities in the prediction of achievement: Comparisons and contrasts across variables from higher-order and bifactor models.

PubMed

Benson, Nicholas F; Kranzler, John H; Floyd, Randy G

2016-10-01

Prior research examining cognitive ability and academic achievement relations have been based on different theoretical models, have employed both latent variables as well as observed variables, and have used a variety of analytic methods. Not surprisingly, results have been inconsistent across studies. The aims of this study were to (a) examine how relations between psychometric g, Cattell-Horn-Carroll (CHC) broad abilities, and academic achievement differ across higher-order and bifactor models; (b) examine how well various types of observed scores corresponded with latent variables; and (c) compare two types of observed scores (i.e., refined and non-refined factor scores) as predictors of academic achievement. Results suggest that cognitive-achievement relations vary across theoretical models and that both types of factor scores tend to correspond well with the models on which they are based. However, orthogonal refined factor scores (derived from a bifactor model) have the advantage of controlling for multicollinearity arising from the measurement of psychometric g across all measures of cognitive abilities. Results indicate that the refined factor scores provide more precise representations of their targeted constructs than non-refined factor scores and maintain close correspondence with the cognitive-achievement relations observed for latent variables. Thus, we argue that orthogonal refined factor scores provide more accurate representations of the relations between CHC broad abilities and achievement outcomes than non-refined scores do. Further, the use of refined factor scores addresses calls for the application of scores based on latent variable models. Copyright © 2016 Society for the Study of School Psychology. Published by Elsevier Ltd. All rights reserved.

Refined carbohydrate intake in relation to non-verbal intelligence among Tehrani schoolchildren.

PubMed

Abargouei, Amin Salehi; Kalantari, Naser; Omidvar, Nasrin; Rashidkhani, Bahram; Rad, Anahita Houshiar; Ebrahimi, Azizeh Afkham; Khosravi-Boroujeni, Hossein; Esmaillzadeh, Ahmad

2012-10-01

Nutrition has long been considered one of the most important environmental factors affecting human intelligence. Although carbohydrates are the most widely studied nutrient for their possible effects on cognition, limited data are available linking usual refined carbohydrate intake and intelligence. The present study was conducted to examine the relationship between long-term refined carbohydrate intake and non-verbal intelligence among schoolchildren. Cross-sectional study. Tehran, Iran. In this cross-sectional study, 245 students aged 6-7 years were selected from 129 elementary schools in two western regions of Tehran. Anthropometric measurements were carried out. Non-verbal intelligence and refined carbohydrate consumption were determined using Raven's Standard Progressive Matrices test and a modified sixty-seven-item FFQ, respectively. Data about potential confounding variables were collected. Linear regression analysis was applied to examine the relationship between non-verbal intelligence scores and refined carbohydrate consumption. Individuals in top tertile of refined carbohydrate intake had lower mean non-verbal intelligence scores in the crude model (P < 0.038). This association remained significant after controlling for age, gender, birth date, birth order and breast-feeding pattern (P = 0.045). However, further adjustments for mother's age, mother's education, father's education, parental occupation and BMI made the association statistically non-significant. We found a significant inverse association between refined carbohydrate consumption and non-verbal intelligence scores in regression models (β = -11.359, P < 0.001). This relationship remained significant in multivariate analysis after controlling for potential confounders (β = -8.495, P = 0.038). The study provides evidence indicating an inverse relationship between refined carbohydrate consumption and non-verbal intelligence among Tehrani children aged 6-7 years. Prospective studies are needed to confirm our findings.

Whole grains, refined grains and fortified refined grains: What's the difference?

PubMed

Slavin, J L

2000-09-01

Dietary guidance universally supports the importance of grains in the diet. The United States Department of Agriculture pyramid suggests that Americans consume from six to 11 servings of grains per day, with three of these servings being whole grain products. Whole grain contains the bran, germ and endosperm, while refined grain includes only endosperm. Both refined and whole grains can be fortified with nutrients to improve the nutrient profile of the product. Most grains consumed in developed countries are subjected to some type of processing to optimize flavor and provide shelf-stable products. Grains provide important sources of dietary fibre, plant protein, phytochemicals and needed vitamins and minerals. Additionally, in the United States grains have been chosen as the best vehicle to fortify our diets with vitamins and minerals that are typically in short supply. These nutrients include iron, thiamin, niacin, riboflavin and, more recently, folic acid and calcium. Grains contain antioxidants, including vitamins, trace minerals and non-nutrients such as phenolic acids, lignans and phytic acid, which are thought to protect against cardiovascular disease and cancer. Additionally, grains are our most dependable source of phytoestrogens, plant compounds known to protect against cancers such as breast and prostate. Grains are rich sources of oligosaccharides and resistant starch, carbohydrates that function like dietary fibre and enhance the intestinal environment and help improve immune function. Epidemiological studies find that whole grains are more protective than refined grains in the prevention of chronic disease, although instruments to define intake of refined, whole and fortified grains are limited. Nutritional guidance should support whole grain products over refined, with fortification of nutrients improving the nutrient profile of both refined and whole grain products.

Enhanced Representation of Turbulent Flow Phenomena in Large-Eddy Simulations of the Atmospheric Boundary Layer using Grid Refinement with Pseudo-Spectral Numerics

NASA Astrophysics Data System (ADS)

Torkelson, G. Q.; Stoll, R., II

2017-12-01

Large Eddy Simulation (LES) is a tool commonly used to study the turbulent transport of momentum, heat, and moisture in the Atmospheric Boundary Layer (ABL). For a wide range of ABL LES applications, representing the full range of turbulent length scales in the flow field is a challenge. This is an acute problem in regions of the ABL with strong velocity or scalar gradients, which are typically poorly resolved by standard computational grids (e.g., near the ground surface, in the entrainment zone). Most efforts to address this problem have focused on advanced sub-grid scale (SGS) turbulence model development, or on the use of massive computational resources. While some work exists using embedded meshes, very little has been done on the use of grid refinement. Here, we explore the benefits of grid refinement in a pseudo-spectral LES numerical code. The code utilizes both uniform refinement of the grid in horizontal directions, and stretching of the grid in the vertical direction. Combining the two techniques allows us to refine areas of the flow while maintaining an acceptable grid aspect ratio. In tests that used only refinement of the vertical grid spacing, large grid aspect ratios were found to cause a significant unphysical spike in the stream-wise velocity variance near the ground surface. This was especially problematic in simulations of stably-stratified ABL flows. The use of advanced SGS models was not sufficient to alleviate this issue. The new refinement technique is evaluated using a series of idealized simulation test cases of neutrally and stably stratified ABLs. These test cases illustrate the ability of grid refinement to increase computational efficiency without loss in the representation of statistical features of the flow field.

Adaptive mesh refinement and front-tracking for shear bands in an antiplane shear model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garaizar, F.X.; Trangenstein, J.

1998-09-01

In this paper the authors describe a numerical algorithm for the study of hear-band formation and growth in a two-dimensional antiplane shear of granular materials. The algorithm combines front-tracking techniques and adaptive mesh refinement. Tracking provides a more careful evolution of the band when coupled with special techniques to advance the ends of the shear band in the presence of a loss of hyperbolicity. The adaptive mesh refinement allows the computational effort to be concentrated in important areas of the deformation, such as the shear band and the elastic relief wave. The main challenges are the problems related to shearmore » bands that extend across several grid patches and the effects that a nonhyperbolic growth rate of the shear bands has in the refinement process. They give examples of the success of the algorithm for various levels of refinement.« less

Implementation of a parallel protein structure alignment service on cloud.

PubMed

Hung, Che-Lun; Lin, Yaw-Ling

2013-01-01

Protein structure alignment has become an important strategy by which to identify evolutionary relationships between protein sequences. Several alignment tools are currently available for online comparison of protein structures. In this paper, we propose a parallel protein structure alignment service based on the Hadoop distribution framework. This service includes a protein structure alignment algorithm, a refinement algorithm, and a MapReduce programming model. The refinement algorithm refines the result of alignment. To process vast numbers of protein structures in parallel, the alignment and refinement algorithms are implemented using MapReduce. We analyzed and compared the structure alignments produced by different methods using a dataset randomly selected from the PDB database. The experimental results verify that the proposed algorithm refines the resulting alignments more accurately than existing algorithms. Meanwhile, the computational performance of the proposed service is proportional to the number of processors used in our cloud platform.

US refining sector still a whipping-boy: what will it take

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1988-01-27

The fast moving US product markets are exerting a powerful pull on crude oil prices. This has meant unalleviated downward pressure on refining margins for most of the past year. Downstream of refining, product marketers want the lower rack and spot prices from refineries. Upstream, independent and major-integrated producers want the highest crude prices they can obtain, with the latter producers also wanting the highest product value realizations. Refiners, especially the major-integrated ones, are rooting for OPEC discipline louder than anybody else. This issue also contains the following: (1) weighted dollar values by product for total product barrel at variousmore » sites around the globe; (2) ED refining netback data for the US Gulf and West Coasts, Rotterdam, and Singapore for late January 1988; and (3) ED fuel price/tax series for both the Western and Eastern Hemispheres, Jan. 1988 edition. 5 figures, 18 tables.« less

Orthogonal polynomials for refinable linear functionals

NASA Astrophysics Data System (ADS)

Laurie, Dirk; de Villiers, Johan

2006-12-01

A refinable linear functional is one that can be expressed as a convex combination and defined by a finite number of mask coefficients of certain stretched and shifted replicas of itself. The notion generalizes an integral weighted by a refinable function. The key to calculating a Gaussian quadrature formula for such a functional is to find the three-term recursion coefficients for the polynomials orthogonal with respect to that functional. We show how to obtain the recursion coefficients by using only the mask coefficients, and without the aid of modified moments. Our result implies the existence of the corresponding refinable functional whenever the mask coefficients are nonnegative, even when the same mask does not define a refinable function. The algorithm requires O(n^2) rational operations and, thus, can in principle deliver exact results. Numerical evidence suggests that it is also effective in floating-point arithmetic.

On Correspondence of BRST-BFV, Dirac, and Refined Algebraic Quantizations of Constrained Systems

NASA Astrophysics Data System (ADS)

Shvedov, O. Yu.

2002-11-01

The correspondence between BRST-BFV, Dirac, and refined algebraic (group averaging, projection operator) approaches to quantizing constrained systems is analyzed. For the closed-algebra case, it is shown that the component of the BFV wave function corresponding to maximal (minimal) value of number of ghosts and antighosts in the Schrodinger representation may be viewed as a wave function in the refined algebraic (Dirac) quantization approach. The Giulini-Marolf group averaging formula for the inner product in the refined algebraic quantization approach is obtained from the Batalin-Marnelius prescription for the BRST-BFV inner product, which should be generally modified due to topological problems. The considered prescription for the correspondence of states is observed to be applicable to the open-algebra case. The refined algebraic quantization approach is generalized then to the case of nontrivial structure functions. A simple example is discussed. The correspondence of observables for different quantization methods is also investigated.

Implementation of a Parallel Protein Structure Alignment Service on Cloud

PubMed Central

Hung, Che-Lun; Lin, Yaw-Ling

2013-01-01

Protein structure alignment has become an important strategy by which to identify evolutionary relationships between protein sequences. Several alignment tools are currently available for online comparison of protein structures. In this paper, we propose a parallel protein structure alignment service based on the Hadoop distribution framework. This service includes a protein structure alignment algorithm, a refinement algorithm, and a MapReduce programming model. The refinement algorithm refines the result of alignment. To process vast numbers of protein structures in parallel, the alignment and refinement algorithms are implemented using MapReduce. We analyzed and compared the structure alignments produced by different methods using a dataset randomly selected from the PDB database. The experimental results verify that the proposed algorithm refines the resulting alignments more accurately than existing algorithms. Meanwhile, the computational performance of the proposed service is proportional to the number of processors used in our cloud platform. PMID:23671842

Profex: a graphical user interface for the Rietveld refinement program BGMN.

PubMed

Doebelin, Nicola; Kleeberg, Reinhard

2015-10-01

Profex is a graphical user interface for the Rietveld refinement program BGMN . Its interface focuses on preserving BGMN 's powerful and flexible scripting features by giving direct access to BGMN input files. Very efficient workflows for single or batch refinements are achieved by managing refinement control files and structure files, by providing dialogues and shortcuts for many operations, by performing operations in the background, and by providing import filters for CIF and XML crystal structure files. Refinement results can be easily exported for further processing. State-of-the-art graphical export of diffraction patterns to pixel and vector graphics formats allows the creation of publication-quality graphs with minimum effort. Profex reads and converts a variety of proprietary raw data formats and is thus largely instrument independent. Profex and BGMN are available under an open-source license for Windows, Linux and OS X operating systems.

Refinements in the Los Alamos model of the prompt fission neutron spectrum

DOE PAGES

Madland, D. G.; Kahler, A. C.

2017-01-01

This paper presents a number of refinements to the original Los Alamos model of the prompt fission neutron spectrum and average prompt neutron multiplicity as derived in 1982. The four refinements are due to new measurements of the spectrum and related fission observables many of which were not available in 1982. Here, they are also due to a number of detailed studies and comparisons of the model with previous and present experimental results including not only the differential spectrum, but also integal cross sections measured in the field of the differential spectrum. The four refinements are (a) separate neutron contributionsmore » in binary fission, (b) departure from statistical equilibrium at scission, (c) fission-fragment nuclear level-density models, and (d) center-of-mass anisotropy. With these refinements, for the first time, good agreement has been obtained for both differential and integral measurements using the same Los Alamos model spectrum.« less

Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard.

PubMed

Terwilliger, Thomas C; Grosse-Kunstleve, Ralf W; Afonine, Pavel V; Moriarty, Nigel W; Zwart, Peter H; Hung, Li Wei; Read, Randy J; Adams, Paul D

2008-01-01

The PHENIX AutoBuild wizard is a highly automated tool for iterative model building, structure refinement and density modification using RESOLVE model building, RESOLVE statistical density modification and phenix.refine structure refinement. Recent advances in the AutoBuild wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model-completion algorithms and automated solvent-molecule picking. Model-completion algorithms in the AutoBuild wizard include loop building, crossovers between chains in different models of a structure and side-chain optimization. The AutoBuild wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 to 3.2 A, resulting in a mean R factor of 0.24 and a mean free R factor of 0.29. The R factor of the final model is dependent on the quality of the starting electron density and is relatively independent of resolution.

Profex: a graphical user interface for the Rietveld refinement program BGMN

PubMed Central

Doebelin, Nicola; Kleeberg, Reinhard

2015-01-01

Profex is a graphical user interface for the Rietveld refinement program BGMN. Its interface focuses on preserving BGMN’s powerful and flexible scripting features by giving direct access to BGMN input files. Very efficient workflows for single or batch refinements are achieved by managing refinement control files and structure files, by providing dialogues and shortcuts for many operations, by performing operations in the background, and by providing import filters for CIF and XML crystal structure files. Refinement results can be easily exported for further processing. State-of-the-art graphical export of diffraction patterns to pixel and vector graphics formats allows the creation of publication-quality graphs with minimum effort. Profex reads and converts a variety of proprietary raw data formats and is thus largely instrument independent. Profex and BGMN are available under an open-source license for Windows, Linux and OS X operating systems. PMID:26500466

Meshfree truncated hierarchical refinement for isogeometric analysis

NASA Astrophysics Data System (ADS)

Atri, H. R.; Shojaee, S.

2018-05-01

In this paper truncated hierarchical B-spline (THB-spline) is coupled with reproducing kernel particle method (RKPM) to blend advantages of the isogeometric analysis and meshfree methods. Since under certain conditions, the isogeometric B-spline and NURBS basis functions are exactly represented by reproducing kernel meshfree shape functions, recursive process of producing isogeometric bases can be omitted. More importantly, a seamless link between meshfree methods and isogeometric analysis can be easily defined which provide an authentic meshfree approach to refine the model locally in isogeometric analysis. This procedure can be accomplished using truncated hierarchical B-splines to construct new bases and adaptively refine them. It is also shown that the THB-RKPM method can provide efficient approximation schemes for numerical simulations and represent a promising performance in adaptive refinement of partial differential equations via isogeometric analysis. The proposed approach for adaptive locally refinement is presented in detail and its effectiveness is investigated through well-known benchmark examples.

Controlling Reflections from Mesh Refinement Interfaces in Numerical Relativity

NASA Technical Reports Server (NTRS)

Baker, John G.; Van Meter, James R.

2005-01-01

A leading approach to improving the accuracy on numerical relativity simulations of black hole systems is through fixed or adaptive mesh refinement techniques. We describe a generic numerical error which manifests as slowly converging, artificial reflections from refinement boundaries in a broad class of mesh-refinement implementations, potentially limiting the effectiveness of mesh- refinement techniques for some numerical relativity applications. We elucidate this numerical effect by presenting a model problem which exhibits the phenomenon, but which is simple enough that its numerical error can be understood analytically. Our analysis shows that the effect is caused by variations in finite differencing error generated across low and high resolution regions, and that its slow convergence is caused by the presence of dramatic speed differences among propagation modes typical of 3+1 relativity. Lastly, we resolve the problem, presenting a class of finite-differencing stencil modifications which eliminate this pathology in both our model problem and in numerical relativity examples.

Determination of the optimal level for combining area and yield estimates

NASA Technical Reports Server (NTRS)

Bauer, M. E. (Principal Investigator); Hixson, M. M.; Jobusch, C. D.

1981-01-01

Several levels of obtaining both area and yield estimates of corn and soybeans in Iowa were considered: county, refined strata, refined/split strata, crop reporting district, and state. Using the CCEA model form and smoothed weather data, regression coefficients at each level were derived to compute yield and its variance. Variances were also computed with stratum level. The variance of the yield estimates was largest at the state and smallest at the county level for both crops. The refined strata had somewhat larger variances than those associated with the refined/split strata and CRD. For production estimates, the difference in standard deviations among levels was not large for corn, but for soybeans the standard deviation at the state level was more than 50% greater than for the other levels. The refined strata had the smallest standard deviations. The county level was not considered in evaluation of production estimates due to lack of county area variances.

Refinement of the probability density function model for preferential concentration of aerosol particles in isotropic turbulence

NASA Astrophysics Data System (ADS)

Zaichik, Leonid I.; Alipchenkov, Vladimir M.

2007-11-01

The purposes of the paper are threefold: (i) to refine the statistical model of preferential particle concentration in isotropic turbulence that was previously proposed by Zaichik and Alipchenkov [Phys. Fluids 15, 1776 (2003)], (ii) to investigate the effect of clustering of low-inertia particles using the refined model, and (iii) to advance a simple model for predicting the collision rate of aerosol particles. The model developed is based on a kinetic equation for the two-point probability density function of the relative velocity distribution of particle pairs. Improvements in predicting the preferential concentration of low-inertia particles are attained due to refining the description of the turbulent velocity field of the carrier fluid by including a difference between the time scales of the of strain and rotation rate correlations. The refined model results in a better agreement with direct numerical simulations for aerosol particles.

Cortical Feedback Regulates Feedforward Retinogeniculate Refinement

PubMed Central

Thompson, Andrew D; Picard, Nathalie; Min, Lia; Fagiolini, Michela; Chen, Chinfei

2016-01-01

SUMMARY According to the prevailing view of neural development, sensory pathways develop sequentially in a feedforward manner, whereby each local microcircuit refines and stabilizes before directing the wiring of its downstream target. In the visual system, retinal circuits are thought to mature first and direct refinement in the thalamus, after which cortical circuits refine with experience-dependent plasticity. In contrast, we now show that feedback from cortex to thalamus critically regulates refinement of the retinogeniculate projection during a discrete window in development, beginning at postnatal day 20 in mice. Disrupting cortical activity during this window, pharmacologically or chemogenetically, increases the number of retinal ganglion cells innervating each thalamic relay neuron. These results suggest that primary sensory structures develop through the concurrent and interdependent remodeling of subcortical and cortical circuits in response to sensory experience, rather than through a simple feedforward process. Our findings also highlight an unexpected function for the corticothalamic projection. PMID:27545712

77 FR 57180 - Fiscal Year 2013 Tariff-rate Quota Allocations for Raw Cane Sugar, Refined and Specialty Sugar...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-09-17

... OFFICE OF THE TRADE REPRESENTATIVE Fiscal Year 2013 Tariff-rate Quota Allocations for Raw Cane... quantity of the tariff-rate quotas for imported raw cane sugar, refined and specialty sugar, and sugar... imports of raw cane sugar and refined sugar. Pursuant to Additional U.S. Note 8 to Chapter 17 of the HTS...

78 FR 57445 - Fiscal Year 2014 WTO Tariff-Rate Quota Allocations for Raw Cane Sugar, Refined and Specialty...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-09-18

... Allocations for Raw Cane Sugar, Refined and Specialty Sugar, and Sugar-Containing Products AGENCY: Office of..., 2013, through Sept. 30, 2014) in-quota quantity of the tariff-rate quotas (TRQs) for imported raw cane...), the United States maintains TRQs for imports of raw cane sugar and refined sugar (syrups and molasses...

Combining Techniques to Refine Item to Skills Q-Matrices with a Partition Tree

ERIC Educational Resources Information Center

Desmarais, Michel C.; Xu, Peng; Beheshti, Behzad

2015-01-01

The problem of mapping items to skills is gaining interest with the emergence of recent techniques that can use data for both defining this mapping, and for refining mappings given by experts. We investigate the problem of refining mapping from an expert by combining the output of different techniques. The combination is based on a partition tree…

40 CFR Appendix B to Part 97 - Final Section 126 Rule: Non-EGU Allocations, 2004-2007

Code of Federal Regulations, 2010 CFR

2010-07-01

... Lawrence SOUTH POINT ETHANOL 0744000009 B007 107 OH Lucas SUN REFINING & MARKETING CO, TOLEDO REF 0448010246 B044 47 OH Lucas SUN REFINING & MARKETING CO, TOLEDO REF 0448010246 B046 34 OH Lucas SUN REFINING... SHENANGO IRON & COKE WORKS 0050 006 18 PA Allegheny SHENANGO IRON & COKE WORKS 0050 009 15 PA Delaware SUN...

40 CFR Appendix B to Part 97 - Final Section 126 Rule: Non-EGU Allocations, 2004-2007

Code of Federal Regulations, 2013 CFR

2013-07-01

... Lawrence SOUTH POINT ETHANOL 0744000009 B007 107 OH Lucas SUN REFINING & MARKETING CO, TOLEDO REF 0448010246 B044 47 OH Lucas SUN REFINING & MARKETING CO, TOLEDO REF 0448010246 B046 34 OH Lucas SUN REFINING... SHENANGO IRON & COKE WORKS 0050 006 18 PA Allegheny SHENANGO IRON & COKE WORKS 0050 009 15 PA Delaware SUN...

40 CFR Appendix B to Part 97 - Final Section 126 Rule: Non-EGU Allocations, 2004-2007

Code of Federal Regulations, 2012 CFR

2012-07-01

... Lawrence SOUTH POINT ETHANOL 0744000009 B007 107 OH Lucas SUN REFINING & MARKETING CO, TOLEDO REF 0448010246 B044 47 OH Lucas SUN REFINING & MARKETING CO, TOLEDO REF 0448010246 B046 34 OH Lucas SUN REFINING... SHENANGO IRON & COKE WORKS 0050 006 18 PA Allegheny SHENANGO IRON & COKE WORKS 0050 009 15 PA Delaware SUN...

40 CFR Appendix B to Part 97 - Final Section 126 Rule: Non-EGU Allocations, 2004-2007

Code of Federal Regulations, 2014 CFR

2014-07-01

... Lawrence SOUTH POINT ETHANOL 0744000009 B007 107 OH Lucas SUN REFINING & MARKETING CO, TOLEDO REF 0448010246 B044 47 OH Lucas SUN REFINING & MARKETING CO, TOLEDO REF 0448010246 B046 34 OH Lucas SUN REFINING... SHENANGO IRON & COKE WORKS 0050 006 18 PA Allegheny SHENANGO IRON & COKE WORKS 0050 009 15 PA Delaware SUN...

A Finite Element Procedure for Analysis of Laminated Composite Plates

DTIC Science & Technology

1991-06-18

71 14. X-stress at midsurface of the top layer with refinement in x- direction; Angle-ply specimen, using edge elements...72 15. X-stress at midsurface of top layer with thickness refinement; Angle- ply specimen ............................................ 73 16...XY-stress at midsurface of top layer with refinement in y-direction; Angle-ply specimen ........................................ 74 17. XY-stress at

A Finite Element Procedure for Analysis of Laminated Composite Plates

DTIC Science & Technology

1991-06-18

71 14. X-stress at midsurface of the top layer with refinement in x- direction; Angle-ply specimen, using edge elements...72 15. X-stress at midsurface of top layer with thickness refinement; Angle- ply specimen ............................................. 73 16. XY...stress at midsurface of top layer with refinement in y-direction; Angle-ply specimen ........................................ 74 17. XY-stress at

77 FR 39695 - HollyFrontier Refining and Marketing LLC v. Osage Pipe Line Company, LLC; Notice of Complaint

Federal Register 2010, 2011, 2012, 2013, 2014

2012-07-05

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. OR12-21-000] HollyFrontier Refining and Marketing LLC v. Osage Pipe Line Company, LLC; Notice of Complaint Take notice that on June 25...; 18 CFR 343.1(a) and 343.2(c), HollyFrontier Refining and Marketing LLC (Complainant) filed a formal...

76 FR 63918 - Tesoro Refining and Marketing Company v. SFPP, L.P.; Notice of Complaint

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-14

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. OR12-3-000] Tesoro Refining and Marketing Company v. SFPP, L.P.; Notice of Complaint Take notice that on October 5, 2011, pursuant... section 1(13) of the Interstate Commerce Act (ICA), 49 U.S.C. App. 13(1), Tesoro Refining and Marketing...

26 CFR 1.199-1 - Income attributable to domestic production activities.

Code of Federal Regulations, 2013 CFR

2013-04-01

... under section 199 is not taken into account in computing any net operating loss or the amount of any net... from the sale of gasoline refined by X within the United States and the sale of refined gasoline that X... gasoline refined by X within the United States (that qualify as DPGR if all the other requirements of § 1...

26 CFR 1.863-1 - Allocation of gross income under section 863(a).

Code of Federal Regulations, 2014 CFR

2014-04-01

... pipeline to the export terminal in country Y, refines the oil in the United States, and sells the refined... export terminal in country Y is $80, and that US Oil ultimately sells the refined product for $100. Under... inclusion income and net losses. An excess inclusion (as defined in section 860E(c)) shall be treated as...

26 CFR 1.199-1 - Income attributable to domestic production activities.

Code of Federal Regulations, 2011 CFR

2011-04-01

... under section 199 is not taken into account in computing any net operating loss or the amount of any net... from the sale of gasoline refined by X within the United States and the sale of refined gasoline that X... gasoline refined by X within the United States (that qualify as DPGR if all the other requirements of § 1...

26 CFR 1.863-1 - Allocation of gross income under section 863(a).

Code of Federal Regulations, 2011 CFR

2011-04-01

... pipeline to the export terminal in country Y, refines the oil in the United States, and sells the refined... export terminal in country Y is $80, and that US Oil ultimately sells the refined product for $100. Under... inclusion income and net losses. An excess inclusion (as defined in section 860E(c)) shall be treated as...

26 CFR 1.863-1 - Allocation of gross income under section 863(a).

Code of Federal Regulations, 2013 CFR

2013-04-01

... pipeline to the export terminal in country Y, refines the oil in the United States, and sells the refined... export terminal in country Y is $80, and that US Oil ultimately sells the refined product for $100. Under... inclusion income and net losses. An excess inclusion (as defined in section 860E(c)) shall be treated as...

26 CFR 1.199-1 - Income attributable to domestic production activities.

Code of Federal Regulations, 2010 CFR

2010-04-01

... under section 199 is not taken into account in computing any net operating loss or the amount of any net... from the sale of gasoline refined by X within the United States and the sale of refined gasoline that X... gasoline refined by X within the United States (that qualify as DPGR if all the other requirements of § 1...

26 CFR 1.199-1 - Income attributable to domestic production activities.

Code of Federal Regulations, 2014 CFR

2014-04-01

... under section 199 is not taken into account in computing any net operating loss or the amount of any net... from the sale of gasoline refined by X within the United States and the sale of refined gasoline that X... gasoline refined by X within the United States (that qualify as DPGR if all the other requirements of § 1...

26 CFR 1.863-1 - Allocation of gross income under section 863(a).

Code of Federal Regulations, 2010 CFR

2010-04-01

... pipeline to the export terminal in country Y, refines the oil in the United States, and sells the refined... export terminal in country Y is $80, and that US Oil ultimately sells the refined product for $100. Under... inclusion income and net losses. An excess inclusion (as defined in section 860E(c)) shall be treated as...

Firing of pulverized solvent refined coal

DOEpatents

Lennon, Dennis R.; Snedden, Richard B.; Foster, Edward P.; Bellas, George T.

1990-05-15

A burner for the firing of pulverized solvent refined coal is constructed and operated such that the solvent refined coal can be fired successfully without any performance limitations and without the coking of the solvent refined coal on the burner components. The burner is provided with a tangential inlet of primary air and pulverized fuel, a vaned diffusion swirler for the mixture of primary air and fuel, a center water-cooled conical diffuser shielding the incoming fuel from the heat radiation from the flame and deflecting the primary air and fuel steam into the secondary air, and a watercooled annulus located between the primary air and secondary air flows.

An adaptive multiblock high-order finite-volume method for solving the shallow-water equations on the sphere

DOE PAGES

McCorquodale, Peter; Ullrich, Paul; Johansen, Hans; ...

2015-09-04

We present a high-order finite-volume approach for solving the shallow-water equations on the sphere, using multiblock grids on the cubed-sphere. This approach combines a Runge--Kutta time discretization with a fourth-order accurate spatial discretization, and includes adaptive mesh refinement and refinement in time. Results of tests show fourth-order convergence for the shallow-water equations as well as for advection in a highly deformational flow. Hierarchical adaptive mesh refinement allows solution error to be achieved that is comparable to that obtained with uniform resolution of the most refined level of the hierarchy, but with many fewer operations.

Refined numerical solution of the transonic flow past a wedge

NASA Technical Reports Server (NTRS)

Liang, S.-M.; Fung, K.-Y.

1985-01-01

A numerical procedure combining the ideas of solving a modified difference equation and of adaptive mesh refinement is introduced. The numerical solution on a fixed grid is improved by using better approximations of the truncation error computed from local subdomain grid refinements. This technique is used to obtain refined solutions of steady, inviscid, transonic flow past a wedge. The effects of truncation error on the pressure distribution, wave drag, sonic line, and shock position are investigated. By comparing the pressure drag on the wedge and wave drag due to the shocks, a supersonic-to-supersonic shock originating from the wedge shoulder is confirmed.

PREFMD: a web server for protein structure refinement via molecular dynamics simulations.

PubMed

Heo, Lim; Feig, Michael

2018-03-15

Refinement of protein structure models is a long-standing problem in structural bioinformatics. Molecular dynamics-based methods have emerged as an avenue to achieve consistent refinement. The PREFMD web server implements an optimized protocol based on the method successfully tested in CASP11. Validation with recent CASP refinement targets shows consistent and more significant improvement in global structure accuracy over other state-of-the-art servers. PREFMD is freely available as a web server at http://feiglab.org/prefmd. Scripts for running PREFMD as a stand-alone package are available at https://github.com/feiglab/prefmd.git. feig@msu.edu. Supplementary data are available at Bioinformatics online.

Effect of Solutes on Grain Refinement of As-Cast Fe-4Si Alloy

NASA Astrophysics Data System (ADS)

Li, Ming; Li, Jian-Min; Zheng, Qing; Wang, Geoff; Zhang, Ming-Xing

2018-06-01

Grain size is one of the key microstructural factors that control the mechanical properties of steels. The present work aims to extend the theories of grain refinement which were established for cast light alloys to steel systems. Using a designed Fe-4 wt pct Si alloy (all-ferrite structure during whole solidification process), the solute effect on grain refinement/grain coarsening in ferritic systems was comprehensively investigated. Experimental results showed that boron (B), which is associated with the highest Q value (growth restriction factor) in ferrite, significantly refined the as-cast structure of the Fe-4 wt pct Si alloy. Cu and Mo with low Q values had no effect on grain refinement. However, although Y and Zr have relatively high Q values, addition of these two solutes led to grain coarsening in the Fe-4Si alloy. Understanding the results in regards to the growth restriction factor and the driving force for the solidification led to the conclusion that in addition to the grain growth restriction effect, the changes of thermodynamic driving force for solidification due to the solute addition also played a key role in grain refinement in ferritic alloys.

Effect of Solutes on Grain Refinement of As-Cast Fe-4Si Alloy

NASA Astrophysics Data System (ADS)

Li, Ming; Li, Jian-Min; Zheng, Qing; Wang, Geoff; Zhang, Ming-Xing

2018-03-01

Grain size is one of the key microstructural factors that control the mechanical properties of steels. The present work aims to extend the theories of grain refinement which were established for cast light alloys to steel systems. Using a designed Fe-4 wt pct Si alloy (all-ferrite structure during whole solidification process), the solute effect on grain refinement/grain coarsening in ferritic systems was comprehensively investigated. Experimental results showed that boron (B), which is associated with the highest Q value (growth restriction factor) in ferrite, significantly refined the as-cast structure of the Fe-4 wt pct Si alloy. Cu and Mo with low Q values had no effect on grain refinement. However, although Y and Zr have relatively high Q values, addition of these two solutes led to grain coarsening in the Fe-4Si alloy. Understanding the results in regards to the growth restriction factor and the driving force for the solidification led to the conclusion that in addition to the grain growth restriction effect, the changes of thermodynamic driving force for solidification due to the solute addition also played a key role in grain refinement in ferritic alloys.

Effect of Grain Refinement and Cooling Rate on the Microstructure and Mechanical Properties of Secondary Al-Si-Cu Alloys

NASA Astrophysics Data System (ADS)

Timelli, Giulio; Camicia, Giordano; Ferraro, Stefano

2014-02-01

The effect of AlTi5B1 grain refinement and different solidification rates on metallurgical and mechanical properties of a secondary AlSi7Cu3Mg alloy is reported. While the Ti content ranges from 0.04 up to 0.225 wt.%, the cooling rate varies between 0.1 and 5.5 °C/s. Metallographic and thermal analysis techniques have been used to quantitatively examine the macro- and microstructural changes occurring with grain refiner addition at various cooling rates. The results indicate that a small AlTi5B1 addition produces the greatest refinement, while no significant reduction of grain size is obtained with a great amount of grain refiner. On increasing the cooling rate, a lower amount of AlTi5B1 master alloy is necessary to produce a uniform grain size throughout the casting. The combined addition of AlTi5B1 and Sr does not produce any reciprocal interaction or effect on primary α-Al and eutectic solidification. The grain refinement improves the plastic behavior of the alloy and increases the reliability of castings, as evidenced by the Weibull statistics.

Locally refined block-centred finite-difference groundwater models: Evaluation of parameter sensitivity and the consequences for inverse modelling

USGS Publications Warehouse

Mehl, S.; Hill, M.C.

2002-01-01

Models with local grid refinement, as often required in groundwater models, pose special problems for model calibration. This work investigates the calculation of sensitivities and the performance of regression methods using two existing and one new method of grid refinement. The existing local grid refinement methods considered are: (a) a variably spaced grid in which the grid spacing becomes smaller near the area of interest and larger where such detail is not needed, and (b) telescopic mesh refinement (TMR), which uses the hydraulic heads or fluxes of a regional model to provide the boundary conditions for a locally refined model. The new method has a feedback between the regional and local grids using shared nodes, and thereby, unlike the TMR methods, balances heads and fluxes at the interfacing boundary. Results for sensitivities are compared for the three methods and the effect of the accuracy of sensitivity calculations are evaluated by comparing inverse modelling results. For the cases tested, results indicate that the inaccuracies of the sensitivities calculated using the TMR approach can cause the inverse model to converge to an incorrect solution.

Locally refined block-centered finite-difference groundwater models: Evaluation of parameter sensitivity and the consequences for inverse modelling and predictions

USGS Publications Warehouse

Mehl, S.; Hill, M.C.

2002-01-01

Models with local grid refinement, as often required in groundwater models, pose special problems for model calibration. This work investigates the calculation of sensitivities and performance of regression methods using two existing and one new method of grid refinement. The existing local grid refinement methods considered are (1) a variably spaced grid in which the grid spacing becomes smaller near the area of interest and larger where such detail is not needed and (2) telescopic mesh refinement (TMR), which uses the hydraulic heads or fluxes of a regional model to provide the boundary conditions for a locally refined model. The new method has a feedback between the regional and local grids using shared nodes, and thereby, unlike the TMR methods, balances heads and fluxes at the interfacing boundary. Results for sensitivities are compared for the three methods and the effect of the accuracy of sensitivity calculations are evaluated by comparing inverse modelling results. For the cases tested, results indicate that the inaccuracies of the sensitivities calculated using the TMR approach can cause the inverse model to converge to an incorrect solution.

Performance Comparison of Al-Ti Master Alloys with Different Microstructures in Grain Refinement of Commercial Purity Aluminum.

PubMed

Ding, Wanwu; Xia, Tiandong; Zhao, Wenjun

2014-05-07

Three types of Al-5Ti master alloys were synthesized by a method of thermal explosion reaction in pure molten aluminum. Performance comparison of Al-5Ti master alloy in grain refinement of commercial purity Al with different additions (0.6%, 1.0%, 1.6%, 2.0%, and 3.0%) and holding time (10, 30, 60 and 120 min) were investigated. The results show that Al-5Ti master alloy with blocky TiAl₃ particles clearly has better refining efficiency than the master alloy with mixed TiAl₃ particles and the master alloy with needle-like TiAl₃ particles. The structures of master alloys, differing by sizes, morphologies and quantities of TiAl₃ crystals, were found to affect the pattern of the grain refining properties with the holding time. The grain refinement effect was revealed to reduce markedly for master alloys with needle-like TiAl₃ crystals and to show the further significant improvement at a longer holding time for the master alloy containing both larger needle-like and blocky TiAl₃ particles. For the master alloy with finer blocky particles, the grain refining effect did not obviously decrease during the whole studied range of the holding time.

A Comparison of Spectral Element and Finite Difference Methods Using Statically Refined Nonconforming Grids for the MHD Island Coalescence Instability Problem

NASA Astrophysics Data System (ADS)

Ng, C. S.; Rosenberg, D.; Pouquet, A.; Germaschewski, K.; Bhattacharjee, A.

2009-04-01

A recently developed spectral-element adaptive refinement incompressible magnetohydrodynamic (MHD) code [Rosenberg, Fournier, Fischer, Pouquet, J. Comp. Phys. 215, 59-80 (2006)] is applied to simulate the problem of MHD island coalescence instability (\\ci) in two dimensions. \\ci is a fundamental MHD process that can produce sharp current layers and subsequent reconnection and heating in a high-Lundquist number plasma such as the solar corona [Ng and Bhattacharjee, Phys. Plasmas, 5, 4028 (1998)]. Due to the formation of thin current layers, it is highly desirable to use adaptively or statically refined grids to resolve them, and to maintain accuracy at the same time. The output of the spectral-element static adaptive refinement simulations are compared with simulations using a finite difference method on the same refinement grids, and both methods are compared to pseudo-spectral simulations with uniform grids as baselines. It is shown that with the statically refined grids roughly scaling linearly with effective resolution, spectral element runs can maintain accuracy significantly higher than that of the finite difference runs, in some cases achieving close to full spectral accuracy.

Polycrystalline silicon study: Low-cost silicon refining technology prospects and semiconductor-grade polycrystalline silicon availability through 1988

NASA Technical Reports Server (NTRS)

Costogue, E. N.; Ferber, R.; Lutwack, R.; Lorenz, J. H.; Pellin, R.

1984-01-01

Photovoltaic arrays that convert solar energy into electrical energy can become a cost effective bulk energy generation alternative, provided that an adequate supply of low cost materials is available. One of the key requirements for economic photovoltaic cells is reasonably priced silicon. At present, the photovoltaic industry is dependent upon polycrystalline silicon refined by the Siemens process primarily for integrated circuits, power devices, and discrete semiconductor devices. This dependency is expected to continue until the DOE sponsored low cost silicon refining technology developments have matured to the point where they are in commercial use. The photovoltaic industry can then develop its own source of supply. Silicon material availability and market pricing projections through 1988 are updated based on data collected early in 1984. The silicon refining industry plans to meet the increasing demands of the semiconductor device and photovoltaic product industries are overviewed. In addition, the DOE sponsored technology research for producing low cost polycrystalline silicon, probabilistic cost analysis for the two most promising production processes for achieving the DOE cost goals, and the impacts of the DOE photovoltaics program silicon refining research upon the commercial polycrystalline silicon refining industry are addressed.

X-ray structure determination at low resolution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brunger, Axel T., E-mail: brunger@stanford.edu; Department of Molecular and Cellular Physiology, Stanford University; Department of Neurology and Neurological Sciences, Stanford University

2009-02-01

Refinement is meaningful even at 4 Å or lower, but with present methodologies it should start from high-resolution crystal structures whenever possible. As an example of structure determination in the 3.5–4.5 Å resolution range, crystal structures of the ATPase p97/VCP, consisting of an N-terminal domain followed by a tandem pair of ATPase domains (D1 and D2), are discussed. The structures were originally solved by molecular replacement with the high-resolution structure of the N-D1 fragment of p97/VCP, whereas the D2 domain was manually built using its homology to the D1 domain as a guide. The structure of the D2 domain alonemore » was subsequently solved at 3 Å resolution. The refined model of D2 and the high-resolution structure of the N-D1 fragment were then used as starting models for re-refinement against the low-resolution diffraction data for full-length p97. The re-refined full-length models showed significant improvement in both secondary structure and R values. The free R values dropped by as much as 5% compared with the original structure refinements, indicating that refinement is meaningful at low resolution and that there is information in the diffraction data even at ∼4 Å resolution that objectively assesses the quality of the model. It is concluded that de novo model building is problematic at low resolution and refinement should start from high-resolution crystal structures whenever possible.« less

Uncertainty Reduction using Bayesian Inference and Sensitivity Analysis: A Sequential Approach to the NASA Langley Uncertainty Quantification Challenge

NASA Technical Reports Server (NTRS)

Sankararaman, Shankar

2016-01-01

This paper presents a computational framework for uncertainty characterization and propagation, and sensitivity analysis under the presence of aleatory and epistemic un- certainty, and develops a rigorous methodology for efficient refinement of epistemic un- certainty by identifying important epistemic variables that significantly affect the overall performance of an engineering system. The proposed methodology is illustrated using the NASA Langley Uncertainty Quantification Challenge (NASA-LUQC) problem that deals with uncertainty analysis of a generic transport model (GTM). First, Bayesian inference is used to infer subsystem-level epistemic quantities using the subsystem-level model and corresponding data. Second, tools of variance-based global sensitivity analysis are used to identify four important epistemic variables (this limitation specified in the NASA-LUQC is reflective of practical engineering situations where not all epistemic variables can be refined due to time/budget constraints) that significantly affect system-level performance. The most significant contribution of this paper is the development of the sequential refine- ment methodology, where epistemic variables for refinement are not identified all-at-once. Instead, only one variable is first identified, and then, Bayesian inference and global sensi- tivity calculations are repeated to identify the next important variable. This procedure is continued until all 4 variables are identified and the refinement in the system-level perfor- mance is computed. The advantages of the proposed sequential refinement methodology over the all-at-once uncertainty refinement approach are explained, and then applied to the NASA Langley Uncertainty Quantification Challenge problem.

SFESA: a web server for pairwise alignment refinement by secondary structure shifts.

PubMed

Tong, Jing; Pei, Jimin; Grishin, Nick V

2015-09-03

Protein sequence alignment is essential for a variety of tasks such as homology modeling and active site prediction. Alignment errors remain the main cause of low-quality structure models. A bioinformatics tool to refine alignments is needed to make protein alignments more accurate. We developed the SFESA web server to refine pairwise protein sequence alignments. Compared to the previous version of SFESA, which required a set of 3D coordinates for a protein, the new server will search a sequence database for the closest homolog with an available 3D structure to be used as a template. For each alignment block defined by secondary structure elements in the template, SFESA evaluates alignment variants generated by local shifts and selects the best-scoring alignment variant. A scoring function that combines the sequence score of profile-profile comparison and the structure score of template-derived contact energy is used for evaluation of alignments. PROMALS pairwise alignments refined by SFESA are more accurate than those produced by current advanced alignment methods such as HHpred and CNFpred. In addition, SFESA also improves alignments generated by other software. SFESA is a web-based tool for alignment refinement, designed for researchers to compute, refine, and evaluate pairwise alignments with a combined sequence and structure scoring of alignment blocks. To our knowledge, the SFESA web server is the only tool that refines alignments by evaluating local shifts of secondary structure elements. The SFESA web server is available at http://prodata.swmed.edu/sfesa.

Steel refining possibilities in LF

NASA Astrophysics Data System (ADS)

Dumitru, M. G.; Ioana, A.; Constantin, N.; Ciobanu, F.; Pollifroni, M.

2018-01-01

This article presents the main possibilities for steel refining in Ladle Furnace (LF). These, are presented: steelmaking stages, steel refining through argon bottom stirring, online control of the bottom stirring, bottom stirring diagram during LF treatment of a heat, porous plug influence over the argon stirring, bottom stirring porous plug, analysis of porous plugs disposal on ladle bottom surface, bottom stirring simulation with ANSYS, bottom stirring simulation with Autodesk CFD.

40 CFR 80.540 - How may a refiner be approved to produce gasoline under the GPA gasoline sulfur standards in 2007...

Code of Federal Regulations, 2013 CFR

2013-07-01

... produce gasoline under the GPA gasoline sulfur standards in 2007 and 2008? 80.540 Section 80.540... Marine Fuel Geographic Phase-in Provisions § 80.540 How may a refiner be approved to produce gasoline under the GPA gasoline sulfur standards in 2007 and 2008? (a) A refiner that has been approved by EPA...

40 CFR 80.540 - How may a refiner be approved to produce gasoline under the GPA gasoline sulfur standards in 2007...

Code of Federal Regulations, 2014 CFR

2014-07-01

... produce gasoline under the GPA gasoline sulfur standards in 2007 and 2008? 80.540 Section 80.540... Marine Fuel Geographic Phase-in Provisions § 80.540 How may a refiner be approved to produce gasoline under the GPA gasoline sulfur standards in 2007 and 2008? (a) A refiner that has been approved by EPA...

40 CFR 80.540 - How may a refiner be approved to produce gasoline under the GPA gasoline sulfur standards in 2007...

Code of Federal Regulations, 2011 CFR

2011-07-01

... produce gasoline under the GPA gasoline sulfur standards in 2007 and 2008? 80.540 Section 80.540... Marine Fuel Geographic Phase-in Provisions § 80.540 How may a refiner be approved to produce gasoline under the GPA gasoline sulfur standards in 2007 and 2008? (a) A refiner that has been approved by EPA...

40 CFR 80.540 - How may a refiner be approved to produce gasoline under the GPA gasoline sulfur standards in 2007...

Code of Federal Regulations, 2010 CFR

2010-07-01

... produce gasoline under the GPA gasoline sulfur standards in 2007 and 2008? 80.540 Section 80.540... Marine Fuel Geographic Phase-in Provisions § 80.540 How may a refiner be approved to produce gasoline under the GPA gasoline sulfur standards in 2007 and 2008? (a) A refiner that has been approved by EPA...

40 CFR 80.540 - How may a refiner be approved to produce gasoline under the GPA gasoline sulfur standards in 2007...

Code of Federal Regulations, 2012 CFR

2012-07-01

... produce gasoline under the GPA gasoline sulfur standards in 2007 and 2008? 80.540 Section 80.540... Marine Fuel Geographic Phase-in Provisions § 80.540 How may a refiner be approved to produce gasoline under the GPA gasoline sulfur standards in 2007 and 2008? (a) A refiner that has been approved by EPA...

40 CFR 80.271 - How can a small refiner obtain an adjustment of its 2004-2007 per-gallon cap standard?

Code of Federal Regulations, 2010 CFR

2010-07-01

... adjustment of its 2004-2007 per-gallon cap standard? 80.271 Section 80.271 Protection of Environment...-2007 per-gallon cap standard? (a) EPA may in its discretion adjust the small refiner per-gallon cap... that the per-gallon cap creates; (2) The refiner's proposed adjusted per-gallon cap standard and the...

Finite Element Grid Optimization.

DTIC Science & Technology

1983-09-01

of the refinement criteria previously discussed, since at least one investigator has observed that for a particular method of gril refinement, the...percentage of the average element variations for the initial analysis. Because this procedure is particularly attractive for gril refinement in problems of...number of degrees-of-freedom. Then the solution results for a uniform gril of the identical number of degrees-of-freedom provides a reference for

An efficient Adaptive Mesh Refinement (AMR) algorithm for the Discontinuous Galerkin method: Applications for the computation of compressible two-phase flows

NASA Astrophysics Data System (ADS)

Papoutsakis, Andreas; Sazhin, Sergei S.; Begg, Steven; Danaila, Ionut; Luddens, Francky

2018-06-01

We present an Adaptive Mesh Refinement (AMR) method suitable for hybrid unstructured meshes that allows for local refinement and de-refinement of the computational grid during the evolution of the flow. The adaptive implementation of the Discontinuous Galerkin (DG) method introduced in this work (ForestDG) is based on a topological representation of the computational mesh by a hierarchical structure consisting of oct- quad- and binary trees. Adaptive mesh refinement (h-refinement) enables us to increase the spatial resolution of the computational mesh in the vicinity of the points of interest such as interfaces, geometrical features, or flow discontinuities. The local increase in the expansion order (p-refinement) at areas of high strain rates or vorticity magnitude results in an increase of the order of accuracy in the region of shear layers and vortices. A graph of unitarian-trees, representing hexahedral, prismatic and tetrahedral elements is used for the representation of the initial domain. The ancestral elements of the mesh can be split into self-similar elements allowing each tree to grow branches to an arbitrary level of refinement. The connectivity of the elements, their genealogy and their partitioning are described by linked lists of pointers. An explicit calculation of these relations, presented in this paper, facilitates the on-the-fly splitting, merging and repartitioning of the computational mesh by rearranging the links of each node of the tree with a minimal computational overhead. The modal basis used in the DG implementation facilitates the mapping of the fluxes across the non conformal faces. The AMR methodology is presented and assessed using a series of inviscid and viscous test cases. Also, the AMR methodology is used for the modelling of the interaction between droplets and the carrier phase in a two-phase flow. This approach is applied to the analysis of a spray injected into a chamber of quiescent air, using the Eulerian-Lagrangian approach. This enables us to refine the computational mesh in the vicinity of the droplet parcels and accurately resolve the coupling between the two phases.

Study on the Control of Cleanliness for X90 Pipeline in the Secondary Refining Process

NASA Astrophysics Data System (ADS)

Chu, Ren Sheng; Liu, Jin Gang; Li, Zhan Jun

X90 pipeline steel requires ultra low for sulfur content and gas content in the smelting process. The secondary refining process is very important for X90 pipeline in smelting process and the control of cleanliness is the key for the secondary refining process in the steelmaking process for Pretreatment of hot metal → LD → LF refining → RH refining → Calcium treatment → CC. In the current paper, the cleanliness control method of secondary refining was analyzed for the evolution of non-metallic inclusions in the secondary refining prcess and related changes for composition in steel. The size, composition and the type of the non-metallic inclusions were analyzed by aspex explorer automated scanning electron microscope in X90 pipeline samples for 20mm * 25mm * 25mm by the line cutting. The results show that the number of non-metallic inclusions in steel decrease from the beginning of the LF refining to the RH refining. In the composition of the Non-metallic inclusions, the initial non-metallic inclusions of alumina is converted to two comple-type non-metallic inclusions. Most of them, the non-metallic inclusions were composed by the calcium aluminate and CaS. The others are that the spinel is the core, peripheral parcels calcium aluminate nonmetallic inclusions for complex-type non-metallic inclusions. For the size of the non-metallic inclusions, the non-metallic inclusions for size larger than 100µm is converted to 5 20µm based small size non-metallic inclusions. While the S content of the steel decreased from 0.012% to 0.0012% or less, Al content is kept at between 0.025% to 0.035% and the quality for the casting slab satisfies the requirement of the steel. The ratings for various types of the non-metallic inclusions are 1.5 or less. The control strategy for the inclusions in 90 pipeline is small size, diffuse distribution and little amount of the deformation after rolling. On the contrary, the specific chemical composition of the inclusions is not important, single component in the inclusions is better.

An Efficient Means of Adaptive Refinement Within Systems of Overset Grids

NASA Technical Reports Server (NTRS)

Meakin, Robert L.

1996-01-01

An efficient means of adaptive refinement within systems of overset grids is presented. Problem domains are segregated into near-body and off-body fields. Near-body fields are discretized via overlapping body-fitted grids that extend only a short distance from body surfaces. Off-body fields are discretized via systems of overlapping uniform Cartesian grids of varying levels of refinement. a novel off-body grid generation and management scheme provides the mechanism for carrying out adaptive refinement of off-body flow dynamics and solid body motion. The scheme allows for very efficient use of memory resources, and flow solvers and domain connectivity routines that can exploit the structure inherent to uniform Cartesian grids.

Automated Assume-Guarantee Reasoning by Abstraction Refinement

NASA Technical Reports Server (NTRS)

Pasareanu, Corina S.; Giannakopoulous, Dimitra; Glannakopoulou, Dimitra

2008-01-01

Current automated approaches for compositional model checking in the assume-guarantee style are based on learning of assumptions as deterministic automata. We propose an alternative approach based on abstraction refinement. Our new method computes the assumptions for the assume-guarantee rules as conservative and not necessarily deterministic abstractions of some of the components, and refines those abstractions using counter-examples obtained from model checking them together with the other components. Our approach also exploits the alphabets of the interfaces between components and performs iterative refinement of those alphabets as well as of the abstractions. We show experimentally that our preliminary implementation of the proposed alternative achieves similar or better performance than a previous learning-based implementation.

Evaluation of the Liberian Petroleum Refining Company operations: crude oil refining vs product importation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Samuels, G.; Barron, W.F.; Barnes, R.W.

1985-02-01

This report is one of a series of project papers providing background information for an assessment of energy options for Liberia, West Africa. It presents information on a controversial recommendation of the energy assessment - that the only refinery in the country be closed and refined products be imported for a savings of approximately $20 million per year. The report reviews refinery operations, discusses a number of related issues, and presents a detailed analysis of the economics of the refinery operations as of 1982. This analysis corroborates the initial estimate of savings to be gained from importing all refined products.more » 1 reference, 24 tables.« less

Petroleum marketing monthly, September 1994

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

The Petroleum Marketing Monthly (PMM) provides information and statistical data on a variety of crude oils and refined petroleum products. The publication presents statistics on crude oil costs and refined petroleum product sales for use by industry, government, private sector analysts, educational institutions, and consumers. Data on crude oil include the domestic first purchase price, the f.o.b. and landed cost of imported crude oil, and the refiners` acquisition cost of crude oil. Refined petroleum product sales data include motor gasoline, distillates, residuals, aviation fuels, kerosene, and propane. The Petroleum Marketing Division, Office of Oil and Gas, Energy Information Administration ensuresmore » the accuracy, quality, and confidentiality of the published data in the Petroleum Marketing Monthly.« less

Influence of Aluminum Content on Grain Refinement and Strength of AZ31 Magnesium GTA Weld Metal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Babu, N. Kishore; Cross, Carl E.

2012-06-28

The goal is to characterize the effect of Al content on AZ31 weld metal, the grain size and strength, and examine role of Al on grain refinement. The approach is to systematically vary the aluminum content of AZ31 weld metal, Measure average grain size in weld metal, and Measure cross-weld tensile properties and hardness. Conclusions are that: (1) increased Al content in AZ31 weld metal results in grain refinement Reason: higher undercooling during solidification; (2) weld metal grain refinement resulted in increased strength & hardness Reason: grain boundary strengthening; and (3) weld metal strength can be raised to wrought basemore » metal levels.« less

Prospects for the U.S. energy and refining industries: Markets, profitability and key drivers for change

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burke, B.F.

The US refining industry has experienced an extended period of change covering the past 20 years. Growing regulatory requirements, combined with shifting market characteristics, have resulted in massive investments and significant and ongoing structural change. Despite excellent capacity utilization, recent profitability has been poor. Industry psychology can be described as depressed, with honest concern about the long-term attractiveness of domestic refining as an area for continued participation and investment. This paper provides an overview of how the industry arrived at these levels of poor profitability, examines the current situation and future drivers, and presents Chem Systems` views on the outlookmore » for domestic refining.« less

Border-oriented post-processing refinement on detected vehicle bounding box for ADAS

NASA Astrophysics Data System (ADS)

Chen, Xinyuan; Zhang, Zhaoning; Li, Minne; Li, Dongsheng

2018-04-01

We investigate a new approach for improving localization accuracy of detected vehicles for object detection in advanced driver assistance systems(ADAS). Specifically, we implement a bounding box refinement as a post-processing of the state-of-the-art object detectors (Faster R-CNN, YOLOv2, etc.). The bounding box refinement is achieved by individually adjusting each border of the detected bounding box to its target location using a regression method. We use HOG features which perform well on the edge detection of vehicles to train the regressor and the regressor is independent of the CNN-based object detectors. Experiment results on the KITTI 2012 benchmark show that we can achieve up to 6% improvements over YOLOv2 and Faster R-CNN object detectors on the IoU threshold of 0.8. Also, the proposed refinement framework is computationally light, allowing for processing one bounding box within a few milliseconds on CPU. Further, this refinement method can be added to any object detectors, especially those with high speed but less accuracy.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Lehao

A nanocrystalline surface layer was produced on Mg-3 wt.% Li-6 wt.% Al alloy by means of surface mechanical attrition treatment (SMAT). Microstructure features of various sections were systematically characterized by transmission electron microscopy. The results indicate that grain refinement induced by SMAT is dominated mainly by dislocation slip. Twinning is active at the early stage of grain refinement process when the grain size is large. The dislocation-dominated deformation mechanism is attributed to the change of c/a ratio due to the alloying of Li in Mg matrix and the suppression of twinning due to grain refinement. Nanoindentation results show that themore » hardness of the surface is enhanced by SMAT. - Highlights: •Nanocrystalline surface layer was produced on Mg-3 wt.%Li-6 wt.%Al alloy by SMAT. •Grain refinement induced by SMAT is dominated mainly by dislocation slip. •Twinning is active at the early stage of grain refinement process. •The hardness of the surface was enhanced by SMAT.« less

A methodology for quadrilateral finite element mesh coarsening

DOE PAGES

Staten, Matthew L.; Benzley, Steven; Scott, Michael

2008-03-27

High fidelity finite element modeling of continuum mechanics problems often requires using all quadrilateral or all hexahedral meshes. The efficiency of such models is often dependent upon the ability to adapt a mesh to the physics of the phenomena. Adapting a mesh requires the ability to both refine and/or coarsen the mesh. The algorithms available to refine and coarsen triangular and tetrahedral meshes are very robust and efficient. However, the ability to locally and conformally refine or coarsen all quadrilateral and all hexahedral meshes presents many difficulties. Some research has been done on localized conformal refinement of quadrilateral and hexahedralmore » meshes. However, little work has been done on localized conformal coarsening of quadrilateral and hexahedral meshes. A general method which provides both localized conformal coarsening and refinement for quadrilateral meshes is presented in this paper. This method is based on restructuring the mesh with simplex manipulations to the dual of the mesh. Finally, this method appears to be extensible to hexahedral meshes in three dimensions.« less

Combination of dynamic transformation and dynamic recrystallization for realizing ultrafine-grained steels with superior mechanical properties

PubMed Central

Zhao, Lijia; Park, Nokeun; Tian, Yanzhong; Shibata, Akinobu; Tsuji, Nobuhiro

2016-01-01

Dynamic recrystallization (DRX) is an important grain refinement mechanism to fabricate steels with high strength and high ductility (toughness). The conventional DRX mechanism has reached the limitation of refining grains to several microns even though employing high-strain deformation. Here we show a DRX phenomenon occurring in the dynamically transformed (DT) ferrite, by which the required strain for the operation of DRX and the formation of ultrafine grains is significantly reduced. The DRX of DT ferrite shows an unconventional temperature dependence, which suggests an optimal condition for grain refinement. We further show that new strategies for ultra grain refinement can be evoked by combining DT and DRX mechanisms, based on which fully ultrafine microstructures having a mean grain size down to 0.35 microns can be obtained without high-strain deformation and exhibit superior mechanical properties. This study will open the door to achieving optimal grain refinement to nanoscale in a variety of steels requiring no high-strain deformation in practical industrial application. PMID:27966603

An approach for prominent enhancement of the quality of konjac flour: dimethyl sulfoxide as medium.

PubMed

Ye, Ting; Wang, Ling; Xu, Wei; Liu, Jinjin; Wang, Yuntao; Zhu, Kunkun; Wang, Sujuan; Li, Bin; Wang, Chao

2014-01-01

In this paper, an approach to improve several konjac flour (KF) qualities by dimethyl sulfoxide (DMSO) addition using various concentrations at different temperature levels was proposed. Also, various properties of native and refined KF, including transparency, chemical composition and rheological properties have been investigated. The results showed that the KF refined by 75% DMSO achieved 27.7% improvement in transparency, 99.7% removal of starch, 99.4% removal of soluble sugar, and 98.2% removal of protein as well as more satisfactory viscosity stability. In addition, the morphology structure of refined KF showed a significant difference compared with the native one as observed using the SEM, which is promising for further industrial application. Furthermore, the rheological properties of both native and refined konjac sols were studied and the results showed that DMSO refinement is an effective and alternative approach to improve the qualities of KF in many aspects. Copyright © 2013 Elsevier Ltd. All rights reserved.

Grain Refinement of Al-Si Hypoeutectic Alloys by Al3Ti1B Master Alloy and Ultrasonic Treatment

NASA Astrophysics Data System (ADS)

Wang, Gui; Wang, Eric Qiang; Prasad, Arvind; Dargusch, Matthew; StJohn, David H.

Al-Si alloys are widely used in automotive and aerospace industries due to their excellent castability, high strength to weight ratio and good corrosion resistance. However, Si poisoning severely limits the degree of grain refinement with the grain size becoming larger as the Si content increases. Generally the effect of Si poisoning is reduced by increasing the amount of master alloy added to the melt during casting. However, an alternative approach is physical grain refinement through the application of an external force (e.g. mechanical or electromagnetic stirring, intensive shearing and ultrasonic irradiation). This work compares the grain refining efficiency of three approaches to the grain refinement of a range of hypoeutectic Al-Si alloys by (i) the addition of A13Ti1B master alloy, (ii) the application of Ultrasonic Treatment (UT) and (iii) the combined addition of A13Ti1B master alloy and the application of UT.

PDB_REDO: constructive validation, more than just looking for errors.

PubMed

Joosten, Robbie P; Joosten, Krista; Murshudov, Garib N; Perrakis, Anastassis

2012-04-01

Developments of the PDB_REDO procedure that combine re-refinement and rebuilding within a unique decision-making framework to improve structures in the PDB are presented. PDB_REDO uses a variety of existing and custom-built software modules to choose an optimal refinement protocol (e.g. anisotropic, isotropic or overall B-factor refinement, TLS model) and to optimize the geometry versus data-refinement weights. Next, it proceeds to rebuild side chains and peptide planes before a final optimization round. PDB_REDO works fully automatically without the need for intervention by a crystallographic expert. The pipeline was tested on 12 000 PDB entries and the great majority of the test cases improved both in terms of crystallographic criteria such as R(free) and in terms of widely accepted geometric validation criteria. It is concluded that PDB_REDO is useful to update the otherwise `static' structures in the PDB to modern crystallographic standards. The publically available PDB_REDO database provides better model statistics and contributes to better refinement and validation targets.

Nickel-Refining Fumes Induced DNA Damage and Apoptosis of NIH/3T3 Cells via Oxidative Stress

PubMed Central

Wang, Yue; Wang, Sheng-Yuan; Jia, Li; Zhang, Lin; Ba, Jing-Chong; Han, Dan; Yu, Cui-Ping; Wu, Yong-Hui

2016-01-01

Although there have been numerous studies examining the toxicity and carcinogenicity of nickel compounds in humans and animals, its molecular mechanisms of action are not fully elucidated. In our research, NIH/3T3 cells were exposed to nickel-refining fumes at the concentrations of 0, 6.25, 12.50, 25, 50 and 100 μg/mL for 24 h. Cell viability, cell apoptosis, reactive oxygen species (ROS) level, lactate dehydrogenase (LDH) assay, the level of glutathione (GSH), activities of superoxide dismutase (SOD), catalase (CAT), and malondialdehyde (MDA) level were detected. The exposure of NIH/3T3 cells to nickel-refining fumes significantly reduced cell viability and induced cell apoptotic death in a dose-dependent manner. Nickel-refining fumes significantly increased ROS levels and induced DNA damage. Nickel-refining fumes may induce the changes in the state of ROS, which may eventually initiate oxidative stress, DNA damage and apoptosis of NIH/3T3 cells. PMID:27347984

Monthly petroleum product price report, November 1981

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1982-03-03

This report provides Congress and the public with information on monthly national weighted average prices for refined petroleum products (motor gasoline, diesel fuels, residual fuel oils, aviation fuels, kerosene, petrochemical feedstocks, heating oils, and liquefied petroleum gases). The data published are the primary source of price data for refined products for the refining, reselling, and retailing sectors necessary for the Department of Energy to execute its role in monitoring prices. In addition, the data provide the information necessary for Congress, DOE, and the public to perform analyses and projections related to energy supplies, demands, and prices. Price data in thismore » publication were collected from separate surveys. Average prices are derived from a survey of refiners, large resellers and/or retailers, and independent gas plant operators. Data from this monthly survey are available from July 1975. Average No. 2 heating oil prices were derived from a sample survey of refiners, resellers, and retailers who sell heating oil. The geographic coverage for this report is the 50 states and the District of Columbia.« less

Monthly petroleum product price report, December 1981

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1982-03-30

This report provides Congress and the public with information on monthly national weighted average prices for refined petroleum products (motor gasoline, diesel fuels, residual fuel oils, aviation fuels, kerosene, petrochemical feedstocks, heating oils, and liquefied petroleum gases). The data published are the primary source of price data for refined products for the refining, reselling, and retailing sectors necessary for the Department of Energy to execute its role in monitoring prices. In addition, the data provide the information necessary for Congress, DOE, and the public to perform analyses and projections related to energy supplies, demands, and prices. Price data in thismore » publication were collected from separate surveys. Average prices are derived from a survey of refiners, large resellers and/or retailers, and independent gas plant operators. Data from this monthly survey are available from July 1975. Average No. 2 heating oil prices were derived from a sample survey of refiners, resellers, and retailers who sell heating oil. The geographic coverage for this report is the 50 states and the District of Columbia.« less

Monthly petroleum-product price report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1982-07-01

This report provides Congress and the public with information on monthly national weighted average prices for refined petroleum products. the data published are the primary source of price data for refined products for the refining, reselling, and retailing sectors necessary for the Department of Energy (DOE) to execute its role in monitoring prices. In addition, the data provide the information necessary for Congress, DOE, and the public to perform analyses and projections related to energy supplies, demands, and prices. The legislative authority for this survey is the Federal Energy Administration Act of 1974 (PL 93-275). Price data in this publicationmore » were collected fronm separate surveys. Average prices are derived from a survey of refiners, large resellers and/or retailers, and independent gas plant operators. Data from this monthly survey are available from July 1975. Average No. 2 heating oil prices were derived from a sample survye of refiners, resellers, and retailers who sell heating oil. The geographic coverage for this report is the 50 states and the District of Columbia.« less

Use of whole grain and refined flour from tannin and non-tannin sorghum (Sorghum bicolor (L.) Moench) varieties in frybread.

PubMed

Rose, Devin J; Williams, Emily; Mkandawire, Nyambe L; Weller, Curtis L; Jackson, David S

2014-07-01

Frybreads were prepared using wheat flour and wheat-sorghum composite flours (refined and whole grain; white, tannin-free and red, tannin-containing) at 0, 25, 50, and 75% sorghum flour. Hardness, volume, specific volume, color, and oil uptake were determined. Frybreads made with refined white, tannin-free sorghum were also evaluated in a sensory panel. Substitution of sorghum flour for wheat flour reduced the volume and increased the darkness of the fried dough pieces compared with wheat flour controls. Oil absorption was unaffected when using white, tannin-free sorghum. When using red, tannin-containing sorghum, oil absorption increased for refined flour and decreased for whole grain flour, suggesting that a component only present in the whole grain tannin-containing Sorghum--perhaps tannins themselves--may decrease oil uptake. Panelists rated frybreads containing up to 50% white, tannin-free sorghum flour as not significantly different from control frybreads made with refined wheat flour.

PDB_REDO: constructive validation, more than just looking for errors

PubMed Central

Joosten, Robbie P.; Joosten, Krista; Murshudov, Garib N.; Perrakis, Anastassis

2012-01-01

Developments of the PDB_REDO procedure that combine re-refinement and rebuilding within a unique decision-making framework to improve structures in the PDB are presented. PDB_REDO uses a variety of existing and custom-built software modules to choose an optimal refinement protocol (e.g. anisotropic, isotropic or overall B-factor refinement, TLS model) and to optimize the geometry versus data-refinement weights. Next, it proceeds to rebuild side chains and peptide planes before a final optimization round. PDB_REDO works fully automatically without the need for intervention by a crystallographic expert. The pipeline was tested on 12 000 PDB entries and the great majority of the test cases improved both in terms of crystallographic criteria such as R free and in terms of widely accepted geometric validation criteria. It is concluded that PDB_REDO is useful to update the otherwise ‘static’ structures in the PDB to modern crystallographic standards. The publically available PDB_REDO database provides better model statistics and contributes to better refinement and validation targets. PMID:22505269

Purification and Crystal Growth of Lead Iodide by Physical Vapor Transport Method

NASA Technical Reports Server (NTRS)

Wright, G. W.; Cole, M.; Chen, Y.-F.; Chen, K.-T.; Chen, H.; Chattopadhyay, K.; Burger, A.

1998-01-01

Lead iodide (PbI2) is a layered compound semiconductor being developed as room temperature x- and gamma-ray detector. Compared to the more studied material, mercuric iodide, PbI2 has a higher melting temperature and no phase transition until liquid phase which are indications of better mechanical properties. In this study, the source material was purified by the zone-refining process, and the purest section was extracted from center of the the zone-refined ingot to be grown by physical vapor transport (PVT) method. The zone-refined material and as-grown crystals were characterized by optical microscopy and differential scanning calorimetry (DSC) to reveal the surface morphology, purity and stoichiometry. The results shows that both materials are near-stoichiometric composition, with the purity of the as-grown crystals higher than zone-refined materials. The resistivity of the as-grown crystal (10" Omega-cm) was derived from current-voltage (I-V) measurement, and is 10 times higher than the zone-refined materials. Detail results will be presented and discussed.

Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard

PubMed Central

Terwilliger, Thomas C.; Grosse-Kunstleve, Ralf W.; Afonine, Pavel V.; Moriarty, Nigel W.; Zwart, Peter H.; Hung, Li-Wei; Read, Randy J.; Adams, Paul D.

2008-01-01

The PHENIX AutoBuild wizard is a highly automated tool for iterative model building, structure refinement and density modification using RESOLVE model building, RESOLVE statistical density modification and phenix.refine structure refinement. Recent advances in the AutoBuild wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model-completion algorithms and automated solvent-molecule picking. Model-completion algorithms in the AutoBuild wizard include loop building, crossovers between chains in different models of a structure and side-chain optimization. The AutoBuild wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 to 3.2 Å, resulting in a mean R factor of 0.24 and a mean free R factor of 0.29. The R factor of the final model is dependent on the quality of the starting electron density and is relatively independent of resolution. PMID:18094468

Use of mechanical refining to improve the production of low-cost sugars from lignocellulosic biomass.

PubMed

Park, Junyeong; Jones, Brandon; Koo, Bonwook; Chen, Xiaowen; Tucker, Melvin; Yu, Ju-Hyun; Pschorn, Thomas; Venditti, Richard; Park, Sunkyu

2016-01-01

Mechanical refining is widely used in the pulp and paper industry to enhance the end-use properties of products by creating external fibrillation and internal delamination. This technology can be directly applied to biochemical conversion processes. By implementing mechanical refining technology, biomass recalcitrance to enzyme hydrolysis can be overcome and carbohydrate conversion can be enhanced with commercially attractive levels of enzymes. In addition, chemical and thermal pretreatment severity can be reduced to achieve the same level of carbohydrate conversion, which reduces pretreatment cost and results in lower concentrations of inhibitors. Refining is versatile and a commercially proven technology that can be operated at process flows of ∼ 1500 dry tons per day of biomass. This paper reviews the utilization of mechanical refining in the pulp and paper industry and summarizes the recent development in applications for biochemical conversion, which potentially make an overall biorefinery process more economically viable. Copyright © 2015 Elsevier Ltd. All rights reserved.

19 CFR 19.22 - Withdrawal of metal refined in part from imported crude metal and in part from crude metal...

Code of Federal Regulations, 2011 CFR

2011-04-01

... 19 Customs Duties 1 2011-04-01 2011-04-01 false Withdrawal of metal refined in part from imported crude metal and in part from crude metal produced from imported materials. 19.22 Section 19.22 Customs... § 19.22 Withdrawal of metal refined in part from imported crude metal and in part from crude metal...

19 CFR 19.22 - Withdrawal of metal refined in part from imported crude metal and in part from crude metal...

Code of Federal Regulations, 2010 CFR

2010-04-01

... 19 Customs Duties 1 2010-04-01 2010-04-01 false Withdrawal of metal refined in part from imported crude metal and in part from crude metal produced from imported materials. 19.22 Section 19.22 Customs... § 19.22 Withdrawal of metal refined in part from imported crude metal and in part from crude metal...

Effect of thermo-mechanical refining pressure on the properties of wood fibers as measured by nanoindentation and atomic force microscopy

Treesearch

Cheng Xing; Siqun Wang; George M. Pharr; Leslie H. Groom

2008-01-01

Refined wood fibers of a 54-year-old loblolly pine (Pinus taeda L.) mature wood were investigated by nanoindentation and atomic force microscopy (AFM). The effect of steam pressure, in the range of 2?18 bar, during thermomechanical refining was investigated and the nanomechanical properties and nano- or micro-level damages of the cell wall were...

Refinement of Out of Circularity and Thickness Measurements of a Cylinder for Finite Element Analysis

DTIC Science & Technology

2016-09-01

UNCLASSIFIED UNCLASSIFIED Refinement of Out of Circularity and Thickness Measurements of a Cylinder for Finite Element Analysis...significant effect on the collapse strength and must be accurately represented in finite element analysis to obtain accurate results. Often it is necessary...to interpolate measurements from a relatively coarse grid to a refined finite element model and methods that have wide general acceptance are

Development of Phenol-Enriched Olive Oil with Phenolic Compounds Extracted from Wastewater Produced by Physical Refining.

PubMed

Venturi, Francesca; Sanmartin, Chiara; Taglieri, Isabella; Nari, Anita; Andrich, Gianpaolo; Terzuoli, Erika; Donnini, Sandra; Nicolella, Cristiano; Zinnai, Angela

2017-08-22

While in the last few years the use of olive cake and mill wastewater as natural sources of phenolic compounds has been widely considered and several studies have focused on the development of new extraction methods and on the production of functional foods enriched with natural antioxidants, no data has been available on the production of a phenol-enriched refined olive oil with its own phenolic compounds extracted from wastewater produced during physical refining. In this study; we aimed to: (i) verify the effectiveness of a multi-step extraction process to recover the high-added-value phenolic compounds contained in wastewater derived from the preliminary washing degumming step of the physical refining of vegetal oils; (ii) evaluate their potential application for the stabilization of olive oil obtained with refined olive oils; and (iii) evaluate their antioxidant activity in an in vitro model of endothelial cells. The results obtained demonstrate the potential of using the refining wastewater as a source of bioactive compounds to improve the nutraceutical value as well as the antioxidant capacity of commercial olive oils. In the conditions adopted, the phenolic content significantly increased in the prototypes of phenol-enriched olive oils when compared with the control oil.

Effect of Al on Grain Refinement and Mechanical Properties of Mg-3Nd Casting Alloy

NASA Astrophysics Data System (ADS)

Wang, Lei; Feng, Yicheng; Wang, Liping; Chen, Yanhong; Guo, Erjun

2018-05-01

The effect of Al on the grain refinement and mechanical properties of as-cast Mg-3Nd alloy was investigated systematically by a series of microstructural analysis, solidification analysis and tensile tests. The results show that Al has an obvious refining effect on the as-cast Mg-3Nd alloy. With increasing Al content, the grain size of the as-cast Mg-3Nd alloy decreases firstly, then increases slightly after the Al content reaching 3 wt.%, and the minimum grain size of the Mg-3Nd alloy is 48 ± 4.0 μm. The refining mechanism can be attributed to the formation of Al2Nd particles, which play an important role in the heterogeneous nucleation. The strength and elongation of the Mg-3Nd alloy refined by Al also increase with increasing Al content and slightly decrease when the Al content is more than 3 wt.%, and the strengthening mechanism is attributed to the grain refinement as well as dispersed intermetallic particles. Furthermore, the microstructural thermal stability of the Mg-3Nd-3Al alloy is higher than that of the Mg-3Nd-0.5Zr alloy. Overall, the Mg-3Nd alloy with Al addition is a novel alloy with wide and potential application prospects.

Bayesian ensemble refinement by replica simulations and reweighting.

PubMed

Hummer, Gerhard; Köfinger, Jürgen

2015-12-28

We describe different Bayesian ensemble refinement methods, examine their interrelation, and discuss their practical application. With ensemble refinement, the properties of dynamic and partially disordered (bio)molecular structures can be characterized by integrating a wide range of experimental data, including measurements of ensemble-averaged observables. We start from a Bayesian formulation in which the posterior is a functional that ranks different configuration space distributions. By maximizing this posterior, we derive an optimal Bayesian ensemble distribution. For discrete configurations, this optimal distribution is identical to that obtained by the maximum entropy "ensemble refinement of SAXS" (EROS) formulation. Bayesian replica ensemble refinement enhances the sampling of relevant configurations by imposing restraints on averages of observables in coupled replica molecular dynamics simulations. We show that the strength of the restraints should scale linearly with the number of replicas to ensure convergence to the optimal Bayesian result in the limit of infinitely many replicas. In the "Bayesian inference of ensembles" method, we combine the replica and EROS approaches to accelerate the convergence. An adaptive algorithm can be used to sample directly from the optimal ensemble, without replicas. We discuss the incorporation of single-molecule measurements and dynamic observables such as relaxation parameters. The theoretical analysis of different Bayesian ensemble refinement approaches provides a basis for practical applications and a starting point for further investigations.

Improved parallel image reconstruction using feature refinement.

PubMed

Cheng, Jing; Jia, Sen; Ying, Leslie; Liu, Yuanyuan; Wang, Shanshan; Zhu, Yanjie; Li, Ye; Zou, Chao; Liu, Xin; Liang, Dong

2018-07-01

The aim of this study was to develop a novel feature refinement MR reconstruction method from highly undersampled multichannel acquisitions for improving the image quality and preserve more detail information. The feature refinement technique, which uses a feature descriptor to pick up useful features from residual image discarded by sparsity constrains, is applied to preserve the details of the image in compressed sensing and parallel imaging in MRI (CS-pMRI). The texture descriptor and structure descriptor recognizing different types of features are required for forming the feature descriptor. Feasibility of the feature refinement was validated using three different multicoil reconstruction methods on in vivo data. Experimental results show that reconstruction methods with feature refinement improve the quality of reconstructed image and restore the image details more accurately than the original methods, which is also verified by the lower values of the root mean square error and high frequency error norm. A simple and effective way to preserve more useful detailed information in CS-pMRI is proposed. This technique can effectively improve the reconstruction quality and has superior performance in terms of detail preservation compared with the original version without feature refinement. Magn Reson Med 80:211-223, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

Separation of CsCl and SrCl2 from a ternary CsCl-SrCl2-LiCl via a zone refining process for waste salt minimization of pyroprocessing

NASA Astrophysics Data System (ADS)

Shim, Moonsoo; Choi, Ho Gil; Yi, Kyung Woo; Hwang, Il Soon; Lee, Jong Hyeon

2016-11-01

The purification of LiCl salt mixture has traditionally been carried out by a melt crystallization process. To improve the throughput of zone refining, three heaters were installed in the zone refiner. The zone refining method was used to grow pure LiCl salt ingots from LiCl-CsCl-SrCl2 salt mixture. The main investigated parameters were the heater speed and the number of passes. A change in the LiCl crystal grain size was observed according to the horizontal direction. From each zone refined salt ingot, samples were collected horizontally. To analyze the concentrations of Sr and Cs, an inductively coupled plasma optical emission spectrometer and inductively coupled plasma mass spectrometer were used, respectively. The experimental results show that Sr and Cs concentrations at the initial region of the ingot were low and reached their peak at the final freezing region of the salt ingot. Concentration results of zone refined salt were compared with theoretical results yielded by the proposed model to validate its predictions. The keff of Sr and Cs were 0.13 and 0.11, respectively. The decontamination factors of Sr and Cs were 450 and 1650, respectively.

A new adaptive mesh refinement strategy for numerically solving evolutionary PDE's

NASA Astrophysics Data System (ADS)

Burgarelli, Denise; Kischinhevsky, Mauricio; Biezuner, Rodney Josue

2006-11-01

A graph-based implementation of quadtree meshes for dealing with adaptive mesh refinement (AMR) in the numerical solution of evolutionary partial differential equations is discussed using finite volume methods. The technique displays a plug-in feature that allows replacement of a group of cells in any region of interest for another one with arbitrary refinement, and with only local changes occurring in the data structure. The data structure is also specially designed to minimize the number of operations needed in the AMR. Implementation of the new scheme allows flexibility in the levels of refinement of adjacent regions. Moreover, storage requirements and computational cost compare competitively with mesh refinement schemes based on hierarchical trees. Low storage is achieved for only the children nodes are stored when a refinement takes place. These nodes become part of a graph structure, thus motivating the denomination autonomous leaves graph (ALG) for the new scheme. Neighbors can then be reached without accessing their parent nodes. Additionally, linear-system solvers based on the minimization of functionals can be easily employed. ALG was not conceived with any particular problem or geometry in mind and can thus be applied to the study of several phenomena. Some test problems are used to illustrate the effectiveness of the technique.

Microstructures and Grain Refinement of Additive-Manufactured Ti- xW Alloys

NASA Astrophysics Data System (ADS)

Mendoza, Michael Y.; Samimi, Peyman; Brice, David A.; Martin, Brian W.; Rolchigo, Matt R.; LeSar, Richard; Collins, Peter C.

2017-07-01

It is necessary to better understand the composition-processing-microstructure relationships that exist for materials produced by additive manufacturing. To this end, Laser Engineered Net Shaping (LENS™), a type of additive manufacturing, was used to produce a compositionally graded titanium binary model alloy system (Ti- xW specimen (0 ≤ x ≤ 30 wt pct), so that relationships could be made between composition, processing, and the prior beta grain size. Importantly, the thermophysical properties of the Ti- xW, specifically its supercooling parameter ( P) and growth restriction factor ( Q), are such that grain refinement is expected and was observed. The systematic, combinatorial study of this binary system provides an opportunity to assess the mechanisms by which grain refinement occurs in Ti-based alloys in general, and for additive manufacturing in particular. The operating mechanisms that govern the relationship between composition and grain size are interpreted using a model originally developed for aluminum and magnesium alloys and subsequently applied for titanium alloys. The prior beta grain factor observed and the interpretations of their correlations indicate that tungsten is a good grain refiner and such models are valid to explain the grain-refinement process. By extension, other binary elements or higher order alloy systems with similar thermophysical properties should exhibit similar grain refinement.

Development of Phenol-Enriched Olive Oil with Phenolic Compounds Extracted from Wastewater Produced by Physical Refining

PubMed Central

Taglieri, Isabella; Nari, Anita; Andrich, Gianpaolo; Terzuoli, Erika; Donnini, Sandra; Nicolella, Cristiano; Zinnai, Angela

2017-01-01

While in the last few years the use of olive cake and mill wastewater as natural sources of phenolic compounds has been widely considered and several studies have focused on the development of new extraction methods and on the production of functional foods enriched with natural antioxidants, no data has been available on the production of a phenol-enriched refined olive oil with its own phenolic compounds extracted from wastewater produced during physical refining. In this study; we aimed to: (i) verify the effectiveness of a multi-step extraction process to recover the high-added-value phenolic compounds contained in wastewater derived from the preliminary washing degumming step of the physical refining of vegetal oils; (ii) evaluate their potential application for the stabilization of olive oil obtained with refined olive oils; and (iii) evaluate their antioxidant activity in an in vitro model of endothelial cells. The results obtained demonstrate the potential of using the refining wastewater as a source of bioactive compounds to improve the nutraceutical value as well as the antioxidant capacity of commercial olive oils. In the conditions adopted, the phenolic content significantly increased in the prototypes of phenol-enriched olive oils when compared with the control oil. PMID:28829365

Bayesian ensemble refinement by replica simulations and reweighting

NASA Astrophysics Data System (ADS)

Hummer, Gerhard; Köfinger, Jürgen

2015-12-01

We describe different Bayesian ensemble refinement methods, examine their interrelation, and discuss their practical application. With ensemble refinement, the properties of dynamic and partially disordered (bio)molecular structures can be characterized by integrating a wide range of experimental data, including measurements of ensemble-averaged observables. We start from a Bayesian formulation in which the posterior is a functional that ranks different configuration space distributions. By maximizing this posterior, we derive an optimal Bayesian ensemble distribution. For discrete configurations, this optimal distribution is identical to that obtained by the maximum entropy "ensemble refinement of SAXS" (EROS) formulation. Bayesian replica ensemble refinement enhances the sampling of relevant configurations by imposing restraints on averages of observables in coupled replica molecular dynamics simulations. We show that the strength of the restraints should scale linearly with the number of replicas to ensure convergence to the optimal Bayesian result in the limit of infinitely many replicas. In the "Bayesian inference of ensembles" method, we combine the replica and EROS approaches to accelerate the convergence. An adaptive algorithm can be used to sample directly from the optimal ensemble, without replicas. We discuss the incorporation of single-molecule measurements and dynamic observables such as relaxation parameters. The theoretical analysis of different Bayesian ensemble refinement approaches provides a basis for practical applications and a starting point for further investigations.

Multidataset Refinement Resonant Diffraction, and Magnetic Structures

PubMed Central

Attfield, J. Paul

2004-01-01

The scope of Rietveld and other powder diffraction refinements continues to expand, driven by improvements in instrumentation, methodology and software. This will be illustrated by examples from our research in recent years. Multidataset refinement is now commonplace; the datasets may be from different detectors, e.g., in a time-of-flight experiment, or from separate experiments, such as at several x-ray energies giving resonant information. The complementary use of x rays and neutrons is exemplified by a recent combined refinement of the monoclinic superstructure of magnetite, Fe3O4, below the 122 K Verwey transition, which reveals evidence for Fe2+/Fe3+ charge ordering. Powder neutron diffraction data continue to be used for the solution and Rietveld refinement of magnetic structures. Time-of-flight instruments on cold neutron sources can produce data that have a high intensity and good resolution at high d-spacings. Such profiles have been used to study incommensurate magnetic structures such as FeAsO4 and β–CrPO4. A multiphase, multidataset refinement of the phase-separated perovskite (Pr0.35Y0.07Th0.04Ca0.04Sr0.5)MnO3 has been used to fit three components with different crystal and magnetic structures at low temperatures. PMID:27366599

Implementing technical refinement in high-level athletics: exploring the knowledge schemas of coaches.

PubMed

Kearney, Philip E; Carson, Howie J; Collins, Dave

2018-05-01

This paper explores the approaches adopted by high-level field athletics coaches when attempting to refine an athlete's already well-established technique (long and triple jump and javelin throwing). Six coaches, who had all coached multiple athletes to multiple major championships, took part in semi-structured interviews focused upon a recent example of technique refinement. Data were analysed using a thematic content analysis. The coaching tools reported were generally consistent with those advised by the existing literature, focusing on attaining "buy-in", utilising part-practice, restoring movement automaticity and securing performance under pressure. Five of the six coaches reported using a systematic sequence of stages to implement the refinement, although the number and content of these stages varied between them. Notably, however, there were no formal sources of knowledge (e.g., coach education or training) provided to inform coaches' decision making. Instead, coaches' decisions were largely based on experience both within and outside the sporting domain. Data offer a useful stimulus for reflection amongst sport practitioners confronted by the problem of technique refinement. Certainly the limited awareness of existing guidelines on technique refinement expressed by the coaches emphasises a need for further collaborative work by researchers and coach educators to disseminate best practice.

Precipitation process in a Mg–Gd–Y alloy grain-refined by Al addition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dai, Jichun; CAST Cooperative Research Centre, Department of Materials Engineering, Monash University, Victoria 3800; Zhu, Suming, E-mail: suming.zhu@monash.edu

2014-02-15

The precipitation process in Mg–10Gd–3Y (wt.%) alloy grain-refined by 0.8 wt.% Al addition has been investigated by transmission electron microscopy. The alloy was given a solution treatment at 520 °C for 6 h plus 550 °C for 7 h before ageing at 250 °C. Plate-shaped intermetallic particles with the 18R-type long-period stacking ordered structure were observed in the solution-treated state. Upon isothermal ageing at 250 °C, the following precipitation sequence was identified for the α-Mg supersaturated solution: β″ (D0{sub 19}) → β′ (bco) → β{sub 1} (fcc) → β (fcc). The observed precipitation process and age hardening response in themore » Al grain-refined Mg–10Gd–3Y alloy are compared with those reported in the Zr grain-refined counterpart. - Highlights: • The precipitation process in Mg–10Gd–3Y–0.8Al (wt.%) alloy has been investigated. • Particles with the 18R-type LPSO structure were observed in the solution state. • Upon ageing at 250 °C, the precipitation sequence is: β″ → β′ → β1 (fcc) → β. • The Al grain-refined alloy has a lower hardness than the Zr refined counterpart.« less

3Drefine: an interactive web server for efficient protein structure refinement

PubMed Central

Bhattacharya, Debswapna; Nowotny, Jackson; Cao, Renzhi; Cheng, Jianlin

2016-01-01

3Drefine is an interactive web server for consistent and computationally efficient protein structure refinement with the capability to perform web-based statistical and visual analysis. The 3Drefine refinement protocol utilizes iterative optimization of hydrogen bonding network combined with atomic-level energy minimization on the optimized model using a composite physics and knowledge-based force fields for efficient protein structure refinement. The method has been extensively evaluated on blind CASP experiments as well as on large-scale and diverse benchmark datasets and exhibits consistent improvement over the initial structure in both global and local structural quality measures. The 3Drefine web server allows for convenient protein structure refinement through a text or file input submission, email notification, provided example submission and is freely available without any registration requirement. The server also provides comprehensive analysis of submissions through various energy and statistical feedback and interactive visualization of multiple refined models through the JSmol applet that is equipped with numerous protein model analysis tools. The web server has been extensively tested and used by many users. As a result, the 3Drefine web server conveniently provides a useful tool easily accessible to the community. The 3Drefine web server has been made publicly available at the URL: http://sysbio.rnet.missouri.edu/3Drefine/. PMID:27131371

Princeton_TIGRESS 2.0: High refinement consistency and net gains through support vector machines and molecular dynamics in double-blind predictions during the CASP11 experiment.

PubMed

Khoury, George A; Smadbeck, James; Kieslich, Chris A; Koskosidis, Alexandra J; Guzman, Yannis A; Tamamis, Phanourios; Floudas, Christodoulos A

2017-06-01

Protein structure refinement is the challenging problem of operating on any protein structure prediction to improve its accuracy with respect to the native structure in a blind fashion. Although many approaches have been developed and tested during the last four CASP experiments, a majority of the methods continue to degrade models rather than improve them. Princeton_TIGRESS (Khoury et al., Proteins 2014;82:794-814) was developed previously and utilizes separate sampling and selection stages involving Monte Carlo and molecular dynamics simulations and classification using an SVM predictor. The initial implementation was shown to consistently refine protein structures 76% of the time in our own internal benchmarking on CASP 7-10 targets. In this work, we improved the sampling and selection stages and tested the method in blind predictions during CASP11. We added a decomposition of physics-based and hybrid energy functions, as well as a coordinate-free representation of the protein structure through distance-binning Cα-Cα distances to capture fine-grained movements. We performed parameter estimation to optimize the adjustable SVM parameters to maximize precision while balancing sensitivity and specificity across all cross-validated data sets, finding enrichment in our ability to select models from the populations of similar decoys generated for targets in CASPs 7-10. The MD stage was enhanced such that larger structures could be further refined. Among refinement methods that are currently implemented as web-servers, Princeton_TIGRESS 2.0 demonstrated the most consistent and most substantial net refinement in blind predictions during CASP11. The enhanced refinement protocol Princeton_TIGRESS 2.0 is freely available as a web server at http://atlas.engr.tamu.edu/refinement/. Proteins 2017; 85:1078-1098. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Refining mass formulas for astrophysical applications: A Bayesian neural network approach

NASA Astrophysics Data System (ADS)

Utama, R.; Piekarewicz, J.

2017-10-01

Background: Exotic nuclei, particularly those near the drip lines, are at the core of one of the fundamental questions driving nuclear structure and astrophysics today: What are the limits of nuclear binding? Exotic nuclei play a critical role in both informing theoretical models as well as in our understanding of the origin of the heavy elements. Purpose: Our aim is to refine existing mass models through the training of an artificial neural network that will mitigate the large model discrepancies far away from stability. Methods: The basic paradigm of our two-pronged approach is an existing mass model that captures as much as possible of the underlying physics followed by the implementation of a Bayesian neural network (BNN) refinement to account for the missing physics. Bayesian inference is employed to determine the parameters of the neural network so that model predictions may be accompanied by theoretical uncertainties. Results: Despite the undeniable quality of the mass models adopted in this work, we observe a significant improvement (of about 40%) after the BNN refinement is implemented. Indeed, in the specific case of the Duflo-Zuker mass formula, we find that the rms deviation relative to experiment is reduced from σrms=0.503 MeV to σrms=0.286 MeV. These newly refined mass tables are used to map the neutron drip lines (or rather "drip bands") and to study a few critical r -process nuclei. Conclusions: The BNN approach is highly successful in refining the predictions of existing mass models. In particular, the large discrepancy displayed by the original "bare" models in regions where experimental data are unavailable is considerably quenched after the BNN refinement. This lends credence to our approach and has motivated us to publish refined mass tables that we trust will be helpful for future astrophysical applications.

Combining global and local approximations

NASA Technical Reports Server (NTRS)

Haftka, Raphael T.

1991-01-01

A method based on a linear approximation to a scaling factor, designated the 'global-local approximation' (GLA) method, is presented and shown capable of extending the range of usefulness of derivative-based approximations to a more refined model. The GLA approach refines the conventional scaling factor by means of a linearly varying, rather than constant, scaling factor. The capabilities of the method are demonstrated for a simple beam example with a crude and more refined FEM model.

VIEW OF RBC (REFINED BICARBONATE) BUILDING LOOKING NORTHEAST. DEMOLITION IN ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

VIEW OF RBC (REFINED BICARBONATE) BUILDING LOOKING NORTHEAST. DEMOLITION IN PROGRESS. "ARM & HAMMER BAKING SODA WAS MADE HERE FOR OVER 50 YEARS AND THEN SHIPPED ACROSS THE STREET TO THE CHURCH & DWIGHT PLANT ON WILLIS AVE. (ON THE RIGHT IN THIS PHOTO). LAYING ON THE GROUND IN FRONT OF C&D BUILDING IS PART OF AN RBC DRYING TOWER. - Solvay Process Company, Refined Bicarbonate Building, Between Willis & Milton Avenues, Solvay, Onondaga County, NY

Adaptive mesh refinement for time-domain electromagnetics using vector finite elements :a feasibility study.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turner, C. David; Kotulski, Joseph Daniel; Pasik, Michael Francis

This report investigates the feasibility of applying Adaptive Mesh Refinement (AMR) techniques to a vector finite element formulation for the wave equation in three dimensions. Possible error estimators are considered first. Next, approaches for refining tetrahedral elements are reviewed. AMR capabilities within the Nevada framework are then evaluated. We summarize our conclusions on the feasibility of AMR for time-domain vector finite elements and identify a path forward.

Mesh quality control for multiply-refined tetrahedral grids

NASA Technical Reports Server (NTRS)

Biswas, Rupak; Strawn, Roger

1994-01-01

A new algorithm for controlling the quality of multiply-refined tetrahedral meshes is presented in this paper. The basic dynamic mesh adaption procedure allows localized grid refinement and coarsening to efficiently capture aerodynamic flow features in computational fluid dynamics problems; however, repeated application of the procedure may significantly deteriorate the quality of the mesh. Results presented show the effectiveness of this mesh quality algorithm and its potential in the area of helicopter aerodynamics and acoustics.

Advanced Thermally Stable Coal-Based Jet Fuels

DTIC Science & Technology

2008-02-01

of hydrotreated refined chemical oil derived jet fuels in the pyrolytic regime. Preprints of Papers-American Chemical Society Division of Fuel...hydrogenation of a mixture of light cycle oil and refined chemical oil met or exceeded all but four JP-8 specifications. The fuel has excellent low-temperature...mixture of light cycle oil and refined chemical oil met or exceeded all but four JP-8 specifications. The fuel has excellent low-temperature viscosity

Petroleum marketing monthly with data for May 1997

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1997-08-01

The Petroleum Marketing Monthly (PMM) provides information and statistical data on a variety of crude oils and refined petroleum products. The publication presents statistics on crude oil costs and refined petroleum products sales for use by industry, government, private sector analysts, educational institutions, and consumers. Data on crude oil include the domestic first purchase price, the f.o.b. and landed cost of crude oil, and the refiners` acquisition cost of crude oil. Refined petroleum product sales data include motor gasoline, distillates, residuals, aviation fuels, kerosene, and propane. The Petroleum Marketing Division, Office of Oil and Gas, Energy Information Administration ensures themore » accuracy, quality, and confidentiality of the published data in the Petroleum Marketing Monthly.« less

Construction and Application of a Refined Hospital Management Chain.

PubMed

Lihua, Yi

2016-01-01

Large scale development was quite common in the later period of hospital industrialization in China. Today, Chinese hospital management faces such problems as service inefficiency, high human resources cost, and low rate of capital use. This study analyzes the refined management chain of Wuxi No.2 People's Hospital. This consists of six gears namely, "organizational structure, clinical practice, outpatient service, medical technology, and nursing care and logistics." The gears are based on "flat management system targets, chief of medical staff, centralized outpatient service, intensified medical examinations, vertical nursing management and socialized logistics." The core concepts of refined hospital management are optimizing flow process, reducing waste, improving efficiency, saving costs, and taking good care of patients as most important. Keywords: Hospital, Refined, Management chain

Consumption of Whole Grains, Refined Cereals, and Legumes and Its Association With Colorectal Cancer Among Jordanians

PubMed Central

Tayyem, Reema F.; Bawadi, Hiba A.; Shehadah, Ihab; Agraib, Lana M.; Al-Awwad, Narmeen J.; Heath, Dennis D.; Bani-Hani, Kamal E.

2015-01-01

Background. The role of whole grains, refined cereals, and legumes in preventing or initiating colorectal cancer (CRC) is still uncertain. The aim of this study is to examine the possible association between the consumption of whole grains, refined cereals, and legumes and the risk of developing CRC among Jordanian population. Methods. A validated food frequency questionnaire was used to collect dietary data with regard to intake of whole grains, refined cereals, and legumes. A total of 220 diagnosed CRC participants and 281 CRC-free control participants matched by age, gender, occupation, and marital status were recruited. Logistic regression was used to estimate the odds of developing CRC in relation to the consumption of different types of whole grains, refined cereals, and legumes. Results. The odds ratio (OR) for developing CRC among cases consumed refined wheat bread at all meals was 3.1 compared with controls (95% CI: 1.2-7.9, P-Trend = 0.001); whereas the OR associated with whole wheat bread was 0.44 (95% CI: 0.22-0.92, P-Trend = 0.001). The statistical evaluation for daily consumption of rice suggested a direct association with the risk of developing CRC, OR = 3.0 (95% CI: 0.27-33.4, P-Trend = 0.020). Weekly consumption of macaroni was associated with CRC with OR of 2.4 (95% CI: 1.1-5.3, P-Trend = 0.001). The consumption of corn, bulgur, lentils, and peas suggested a protective trend, although the trend was not statistically significant. Conclusion. This study provides additional indicators of the protective role of whole grains and suggests a direct association between consumption of refined grains and higher possibility for developing CRC. PMID:26631260

Automated Segmentation Errors When Using Optical Coherence Tomography to Measure Retinal Nerve Fiber Layer Thickness in Glaucoma.

PubMed

Mansberger, Steven L; Menda, Shivali A; Fortune, Brad A; Gardiner, Stuart K; Demirel, Shaban

2017-02-01

To characterize the error of optical coherence tomography (OCT) measurements of retinal nerve fiber layer (RNFL) thickness when using automated retinal layer segmentation algorithms without manual refinement. Cross-sectional study. This study was set in a glaucoma clinical practice, and the dataset included 3490 scans from 412 eyes of 213 individuals with a diagnosis of glaucoma or glaucoma suspect. We used spectral domain OCT (Spectralis) to measure RNFL thickness in a 6-degree peripapillary circle, and exported the native "automated segmentation only" results. In addition, we exported the results after "manual refinement" to correct errors in the automated segmentation of the anterior (internal limiting membrane) and the posterior boundary of the RNFL. Our outcome measures included differences in RNFL thickness and glaucoma classification (i.e., normal, borderline, or outside normal limits) between scans with automated segmentation only and scans using manual refinement. Automated segmentation only resulted in a thinner global RNFL thickness (1.6 μm thinner, P < .001) when compared to manual refinement. When adjusted by operator, a multivariate model showed increased differences with decreasing RNFL thickness (P < .001), decreasing scan quality (P < .001), and increasing age (P < .03). Manual refinement changed 298 of 3486 (8.5%) of scans to a different global glaucoma classification, wherein 146 of 617 (23.7%) of borderline classifications became normal. Superior and inferior temporal clock hours had the largest differences. Automated segmentation without manual refinement resulted in reduced global RNFL thickness and overestimated the classification of glaucoma. Differences increased in eyes with a thinner RNFL thickness, older age, and decreased scan quality. Operators should inspect and manually refine OCT retinal layer segmentation when assessing RNFL thickness in the management of patients with glaucoma. Copyright © 2016 Elsevier Inc. All rights reserved.

Optimization of breast reconstruction results using TMG flap in 30 cases: Evaluation of several refinements addressing flap design, shaping techniques, and reduction of donor site morbidity.

PubMed

Nickl, Stefanie; Nedomansky, Jakob; Radtke, Christine; Haslik, Werner; Schroegendorfer, Klaus F

2018-01-31

The transverse myocutaneous gracilis (TMG) flap is a widely used alternative to abdominal flaps in autologous breast reconstruction. However, secondary procedures for aesthetic refinement are frequently necessary. Herein, we present our experience with an optimized approach in TMG breast reconstruction to enhance aesthetic outcome and to reduce the need for secondary refinements. We retrospectively analyzed 37 immediate or delayed reconstructions with TMG flaps in 34 women, performed between 2009 and 2015. Four patients (5 flaps) constituted the conventional group (non-optimized approach). Thirty patients (32 flaps; modified group) underwent an optimized procedure consisting of modified flap harvesting and shaping techniques and methods utilized to reduce denting after rib resection and to diminish donor site morbidity. Statistically significant fewer secondary procedures (0.6 ± 0.9 versus 4.8 ± 2.2; P < .001) and fewer trips to the OR (0.4 ± 0.7 versus 2.3 ± 1.0 times; P = .001) for aesthetic refinement were needed in the modified group as compared to the conventional group. In the modified group, 4 patients (13.3%) required refinement of the reconstructed breast, 7 patients (23.3%) underwent mastopexy/mammoplasty or lipofilling of the contralateral breast, and 4 patients (13.3%) required refinement of the contralateral thigh. Total flap loss did not occur in any patient. Revision surgery was needed once. Compared to the conventional group, enhanced aesthetic results with consecutive reduction of secondary refinements could be achieved when using our modified flap harvesting and shaping techniques, as well as our methods for reducing contour deformities after rib resection and for overcoming donor site morbidities. © 2017 Wiley Periodicals, Inc.

Copper Recycling in the United States in 2004

USGS Publications Warehouse

Goonan, Thomas G.

2009-01-01

As one of a series of reports that describe the recycling of metal commodities in the United States, this report discusses the flow of copper from production through distribution and use, with particular emphasis on the recycling of industrial scrap (new scrap1) and used products (old scrap) in the year 2004. This materials flow study includes a description of copper supply and demand for the United States to illustrate the extent of copper recycling and to identify recycling trends. Understanding how materials flow from a source through disposition can aid in improving the management of natural resource delivery systems. In 2004, the U.S. refined copper supply was 2.53 million metric tons (Mt) of refined unalloyed copper. With adjustment for refined copper exports of 127,000 metric tons (t) of copper, the net U.S. refined copper supply was 2.14 Mt of copper. With this net supply and a consumer inventory decrease of 9,000 t of refined copper, 2.42 Mt of refined copper was consumed by U.S. semifabricators (brass mills, wire rod mills, ingot makers, and foundries and others) in 2004. In addition to the 2.42 Mt of refined copper consumed in 2004, U.S. copper semifabricators consumed 853,000 t of copper contained in recycled scrap. Furthermore, 61,000 t of copper contained in scrap was consumed by noncopper alloy makers, for example, steelmakers and aluminum alloy makers. Old scrap recycling efficiency for copper was estimated to be 43 percent of theoretical old scrap supply, the recycling rate for copper was 30 percent of apparent supply, and the new-scrap-to-old-scrap ratio for U.S. copper product production was 3.2 (76:24).

Free kick instead of cross-validation in maximum-likelihood refinement of macromolecular crystal structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pražnikar, Jure; University of Primorska,; Turk, Dušan, E-mail: dusan.turk@ijs.si

2014-12-01

The maximum-likelihood free-kick target, which calculates model error estimates from the work set and a randomly displaced model, proved superior in the accuracy and consistency of refinement of crystal structures compared with the maximum-likelihood cross-validation target, which calculates error estimates from the test set and the unperturbed model. The refinement of a molecular model is a computational procedure by which the atomic model is fitted to the diffraction data. The commonly used target in the refinement of macromolecular structures is the maximum-likelihood (ML) function, which relies on the assessment of model errors. The current ML functions rely on cross-validation. Theymore » utilize phase-error estimates that are calculated from a small fraction of diffraction data, called the test set, that are not used to fit the model. An approach has been developed that uses the work set to calculate the phase-error estimates in the ML refinement from simulating the model errors via the random displacement of atomic coordinates. It is called ML free-kick refinement as it uses the ML formulation of the target function and is based on the idea of freeing the model from the model bias imposed by the chemical energy restraints used in refinement. This approach for the calculation of error estimates is superior to the cross-validation approach: it reduces the phase error and increases the accuracy of molecular models, is more robust, provides clearer maps and may use a smaller portion of data for the test set for the calculation of R{sub free} or may leave it out completely.« less

Mineral resource of the month: lead

USGS Publications Warehouse

Guberman, David

2004-01-01

The United States is a major producer and consumer of refined lead, representing almost one quarter of total world production and consumption. Two mines in Alaska and six in Missouri accounted for 97 percent of domestic lead production in 2002. The United States also imports enough refined lead to satisfy almost 20 percent of domestic consumption. Other major producers or consumers of refined lead in the world are Australia, Canada, China, France, Germany, Italy, Japan and the United Kingdom.

The purification process on scintillator material (SrI{sub 2}: Eu) by zone-refinement technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arumugam, Raja; Daniel, D. Joseph; Ramasamy, P., E-mail: ramasamyp@ssn.edu.in

The thermal properties of Europium doped strontium iodide was analyzed through Thermogravimetric (TG) and differential thermal analyses (DTA). The melting point of europium doped strontium iodide is around 531°C. The hydrated and oxyhalide impurities were found before melting temperature. In order to remove these impurities we have done purification process by Zone-refinement technique. The effective output of purification of zone refining was also observed through the segregation of impurities.

A Variable Resolution Atmospheric General Circulation Model for a Megasite at the North Slope of Alaska

NASA Astrophysics Data System (ADS)

Dennis, L.; Roesler, E. L.; Guba, O.; Hillman, B. R.; McChesney, M.

2016-12-01

The Atmospheric Radiation Measurement (ARM) climate research facility has three siteslocated on the North Slope of Alaska (NSA): Barrrow, Oliktok, and Atqasuk. These sites, incombination with one other at Toolik Lake, have the potential to become a "megasite" whichwould combine observational data and high resolution modeling to produce high resolutiondata products for the climate community. Such a data product requires high resolutionmodeling over the area of the megasite. We present three variable resolution atmosphericgeneral circulation model (AGCM) configurations as potential alternatives to stand-alonehigh-resolution regional models. Each configuration is based on a global cubed-sphere gridwith effective resolution of 1 degree, with a refinement in resolution down to 1/8 degree overan area surrounding the ARM megasite. The three grids vary in the size of the refined areawith 13k, 9k, and 7k elements. SquadGen, NCL, and GIMP are used to create the grids.Grids vary based upon the selection of areas of refinement which capture climate andweather processes that may affect a proposed NSA megasite. A smaller area of highresolution may not fully resolve climate and weather processes before they reach the NSA,however grids with smaller areas of refinement have a significantly reduced computationalcost compared with grids with larger areas of refinement. Optimal size and shape of thearea of refinement for a variable resolution model at the NSA is investigated.

A conservation and biophysics guided stochastic approach to refining docked multimeric proteins.

PubMed

Akbal-Delibas, Bahar; Haspel, Nurit

2013-01-01

We introduce a protein docking refinement method that accepts complexes consisting of any number of monomeric units. The method uses a scoring function based on a tight coupling between evolutionary conservation, geometry and physico-chemical interactions. Understanding the role of protein complexes in the basic biology of organisms heavily relies on the detection of protein complexes and their structures. Different computational docking methods are developed for this purpose, however, these methods are often not accurate and their results need to be further refined to improve the geometry and the energy of the resulting complexes. Also, despite the fact that complexes in nature often have more than two monomers, most docking methods focus on dimers since the computational complexity increases exponentially due to the addition of monomeric units. Our results show that the refinement scheme can efficiently handle complexes with more than two monomers by biasing the results towards complexes with native interactions, filtering out false positive results. Our refined complexes have better IRMSDs with respect to the known complexes and lower energies than those initial docked structures. Evolutionary conservation information allows us to bias our results towards possible functional interfaces, and the probabilistic selection scheme helps us to escape local energy minima. We aim to incorporate our refinement method in a larger framework which also enables docking of multimeric complexes given only monomeric structures.

New Insights on Degumming and Bleaching Process Parameters on The Formation of 3-Monochloropropane-1,2-Diol Esters and Glycidyl Esters in Refined, Bleached, Deodorized Palm Oil.

PubMed

Sim, Biow Ing; Muhamad, Halimah; Lai, Oi Ming; Abas, Faridah; Yeoh, Chee Beng; Nehdi, Imededdine Arbi; Khor, Yih Phing; Tan, Chin Ping

2018-04-01

This paper examines the interactions of degumming and bleaching processes as well as their influences on the formation of 3-monochloropropane-1,2-diol esters (3-MCPDE) and glycidyl esters in refined, bleached and deodorized palm oil by using D-optimal design. Water degumming effectively reduced the 3-MCPDE content up to 50%. Acid activated bleaching earth had a greater effect on 3-MCPDE reduction compared to natural bleaching earth and acid activated bleaching earth with neutral pH, indicating that performance and adsorption capacities of bleaching earth are the predominant factors in the removal of esters, rather than its acidity profile. The combination of high dosage phosphoric acid during degumming with the use of acid activated bleaching earth eliminated almost all glycidyl esters during refining. Besides, the effects of crude palm oil quality was assessed and it was found that the quality of crude palm oil determines the level of formation of 3-MCPDE and glycidyl esters in palm oil during the high temperature deodorization step of physical refining process. Poor quality crude palm oil has strong impact towards 3-MCPDE and glycidyl esters formation due to the intrinsic components present within. The findings are useful to palm oil refining industry in choosing raw materials as an input during the refining process.

No effect of 14 day consumption of whole grain diet compared to refined grain diet on antioxidant measures in healthy, young subjects: a pilot study.

PubMed

Enright, Lynda; Slavin, Joanne

2010-03-19

Epidemiological evidence supports that a diet high in whole grains is associated with lowered risk of chronic diseases included coronary heart disease, obesity, type 2 diabetes, and some types of cancer. One potential mechanism for the protective properties of whole grains is their antioxidant content. The aim of this study was to compare differences in antioxidant measures when subjects consumed either refined or whole grain diets. Twenty healthy subjects took part in a randomized, crossover dietary intervention study. Subjects consumed either a refined grain or whole grain diet for 14 days and then the other diet for the next 14 days. Male subjects consumed 8 servings of grains per day and female subjects consumed 6 servings of grains per day. Blood and urine samples were collected at the end of each diet. Antioxidant measures included oxygen radical absorbance capacity (ORAC) in blood, and isoprostanes and thiobarbituric acid reactive substances (TBARS) in urine. The whole grain diet was significantly higher in dietary fiber, vitamin B6, folate, selenium, copper, zinc, iron, magnesium and cystine compared to the refined grain diet. Despite high intakes of whole grains, no significant differences were seen in any of the antioxidant measures between the refined and whole grain diets. No differences in antioxidant measures were found when subjects consumed whole grain diets compared to refined grain diets.

Microstructural Evolution of Al-1Fe (Weight Percent) Alloy During Accumulative Continuous Extrusion Forming

NASA Astrophysics Data System (ADS)

Wang, Xiang; Guan, Ren-Guo; Tie, Di; Shang, Ying-Qiu; Jin, Hong-Mei; Li, Hong-Chao

2018-04-01

As a new microstructure refining method, accumulative continuous extrusion forming (ACEF) cannot only refine metal matrix but also refine the phases that exist in it. In order to detect the refinements of grain and second phase during the process, Al-1Fe (wt pct) alloy was processed by ACEF, and the microstructural evolution was analyzed by electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM). Results revealed that the average grain size of Al-1Fe (wt pct) alloy decreased from 13 to 1.2 μm, and blocky Al3Fe phase with an average length of 300 nm was granulated to Al3Fe particle with an average diameter of 200 nm, after one pass of ACEF. Refinement of grain was attributed to continuous dynamic recrystallization (CDRX), and the granulation of Al3Fe phase included the spheroidization resulting from deformation heat and the fragmentation caused by the coupling effects of strain and thermal effect. The spheroidization worked in almost the entire deformation process, while the fragmentation required strain accumulation. However, fragmentation contributed more than spheroidization. Al3Fe particle stimulated the formation of substructure and retarded the migration of recrystallized grain boundary, but the effect of Al3Fe phase on refinement of grain could only be determined by the contrastive investigation of Al-1Fe (wt pct) alloy and pure Al.

Model of Silicon Refining During Tapping: Removal of Ca, Al, and Other Selected Element Groups

NASA Astrophysics Data System (ADS)

Olsen, Jan Erik; Kero, Ida T.; Engh, Thorvald A.; Tranell, Gabriella

2017-04-01

A mathematical model for industrial refining of silicon alloys has been developed for the so-called oxidative ladle refining process. It is a lumped (zero-dimensional) model, based on the mass balances of metal, slag, and gas in the ladle, developed to operate with relatively short computational times for the sake of industrial relevance. The model accounts for a semi-continuous process which includes both the tapping and post-tapping refining stages. It predicts the concentrations of Ca, Al, and trace elements, most notably the alkaline metals, alkaline earth metal, and rare earth metals. The predictive power of the model depends on the quality of the model coefficients, the kinetic coefficient, τ, and the equilibrium partition coefficient, L for a given element. A sensitivity analysis indicates that the model results are most sensitive to L. The model has been compared to industrial measurement data and found to be able to qualitatively, and to some extent quantitatively, predict the data. The model is very well suited for alkaline and alkaline earth metals which respond relatively fast to the refining process. The model is less well suited for elements such as the lanthanides and Al, which are refined more slowly. A major challenge for the prediction of the behavior of the rare earth metals is that reliable thermodynamic data for true equilibrium conditions relevant to the industrial process is not typically available in literature.

3Drefine: an interactive web server for efficient protein structure refinement.

PubMed

Bhattacharya, Debswapna; Nowotny, Jackson; Cao, Renzhi; Cheng, Jianlin

2016-07-08

3Drefine is an interactive web server for consistent and computationally efficient protein structure refinement with the capability to perform web-based statistical and visual analysis. The 3Drefine refinement protocol utilizes iterative optimization of hydrogen bonding network combined with atomic-level energy minimization on the optimized model using a composite physics and knowledge-based force fields for efficient protein structure refinement. The method has been extensively evaluated on blind CASP experiments as well as on large-scale and diverse benchmark datasets and exhibits consistent improvement over the initial structure in both global and local structural quality measures. The 3Drefine web server allows for convenient protein structure refinement through a text or file input submission, email notification, provided example submission and is freely available without any registration requirement. The server also provides comprehensive analysis of submissions through various energy and statistical feedback and interactive visualization of multiple refined models through the JSmol applet that is equipped with numerous protein model analysis tools. The web server has been extensively tested and used by many users. As a result, the 3Drefine web server conveniently provides a useful tool easily accessible to the community. The 3Drefine web server has been made publicly available at the URL: http://sysbio.rnet.missouri.edu/3Drefine/. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Grid refinement in Cartesian coordinates for groundwater flow models using the divergence theorem and Taylor's series.

PubMed

Mansour, M M; Spink, A E F

2013-01-01

Grid refinement is introduced in a numerical groundwater model to increase the accuracy of the solution over local areas without compromising the run time of the model. Numerical methods developed for grid refinement suffered certain drawbacks, for example, deficiencies in the implemented interpolation technique; the non-reciprocity in head calculations or flow calculations; lack of accuracy resulting from high truncation errors, and numerical problems resulting from the construction of elongated meshes. A refinement scheme based on the divergence theorem and Taylor's expansions is presented in this article. This scheme is based on the work of De Marsily (1986) but includes more terms of the Taylor's series to improve the numerical solution. In this scheme, flow reciprocity is maintained and high order of refinement was achievable. The new numerical method is applied to simulate groundwater flows in homogeneous and heterogeneous confined aquifers. It produced results with acceptable degrees of accuracy. This method shows the potential for its application to solving groundwater heads over nested meshes with irregular shapes. © 2012, British Geological Survey © NERC 2012. Ground Water © 2012, National GroundWater Association.

Optimization of Melt Treatment for Austenitic Steel Grain Refinement

NASA Astrophysics Data System (ADS)

Lekakh, Simon N.; Ge, Jun; Richards, Von; O'Malley, Ron; TerBush, Jessica R.

2017-02-01

Refinement of the as-cast grain structure of austenitic steels requires the presence of active solid nuclei during solidification. These nuclei can be formed in situ in the liquid alloy by promoting reactions between transition metals (Ti, Zr, Nb, and Hf) and metalloid elements (C, S, O, and N) dissolved in the melt. Using thermodynamic simulations, experiments were designed to evaluate the effectiveness of a predicted sequence of reactions targeted to form precipitates that could act as active nuclei for grain refinement in austenitic steel castings. Melt additions performed to promote the sequential precipitation of titanium nitride (TiN) onto previously formed spinel (Al2MgO4) inclusions in the melt resulted in a significant refinement of the as-cast grain structure in heavy section Cr-Ni-Mo stainless steel castings. A refined as-cast structure consisting of an inner fine-equiaxed grain structure and outer columnar dendrite zone structure of limited length was achieved in experimental castings. The sequential of precipitation of TiN onto Al2MgO4 was confirmed using automated SEM/EDX and TEM analyses.

Macromolecular refinement by model morphing using non-atomic parameterizations.

PubMed

Cowtan, Kevin; Agirre, Jon

2018-02-01

Refinement is a critical step in the determination of a model which explains the crystallographic observations and thus best accounts for the missing phase components. The scattering density is usually described in terms of atomic parameters; however, in macromolecular crystallography the resolution of the data is generally insufficient to determine the values of these parameters for individual atoms. Stereochemical and geometric restraints are used to provide additional information, but produce interrelationships between parameters which slow convergence, resulting in longer refinement times. An alternative approach is proposed in which parameters are not attached to atoms, but to regions of the electron-density map. These parameters can move the density or change the local temperature factor to better explain the structure factors. Varying the size of the region which determines the parameters at a particular position in the map allows the method to be applied at different resolutions without the use of restraints. Potential applications include initial refinement of molecular-replacement models with domain motions, and potentially the use of electron density from other sources such as electron cryo-microscopy (cryo-EM) as the refinement model.

Maturation of Cerebellar Purkinje Cell Population Activity during Postnatal Refinement of Climbing Fiber Network.

PubMed

Good, Jean-Marc; Mahoney, Michael; Miyazaki, Taisuke; Tanaka, Kenji F; Sakimura, Kenji; Watanabe, Masahiko; Kitamura, Kazuo; Kano, Masanobu

2017-11-21

Neural circuits undergo massive refinements during postnatal development. In the developing cerebellum, the climbing fiber (CF) to Purkinje cell (PC) network is drastically reshaped by eliminating early-formed redundant CF to PC synapses. To investigate the impact of CF network refinement on PC population activity during postnatal development, we monitored spontaneous CF responses in neighboring PCs and the activity of populations of nearby CF terminals using in vivo two-photon calcium imaging. Population activity is highly synchronized in newborn mice, and the degree of synchrony gradually declines during the first postnatal week in PCs and, to a lesser extent, in CF terminals. Knockout mice lacking P/Q-type voltage-gated calcium channel or glutamate receptor δ2, in which CF network refinement is severely impaired, exhibit an abnormally high level of synchrony in PC population activity. These results suggest that CF network refinement is a structural basis for developmental desynchronization and maturation of PC population activity. Copyright © 2017 The Author(s). Published by Elsevier Inc. All rights reserved.

Purification of Germanium Crystals by Zone Refining

NASA Astrophysics Data System (ADS)

Kooi, Kyler; Yang, Gang; Mei, Dongming

2016-09-01

Germanium zone refining is one of the most important techniques used to produce high purity germanium (HPGe) single crystals for the fabrication of nuclear radiation detectors. During zone refining the impurities are isolated to different parts of the ingot. In practice, the effective isolation of an impurity is dependent on many parameters, including molten zone travel speed, the ratio of ingot length to molten zone width, and number of passes. By studying the theory of these influential factors, perfecting our cleaning and preparation procedures, and analyzing the origin and distribution of our impurities (aluminum, boron, gallium, and phosphorous) identified using photothermal ionization spectroscopy (PTIS), we have optimized these parameters to produce HPGe. We have achieved a net impurity level of 1010 /cm3 for our zone-refined ingots, measured with van der Pauw and Hall-effect methods. Zone-refined ingots of this purity can be processed into a detector grade HPGe single crystal, which can be used to fabricate detectors for dark matter and neutrinoless double beta decay detection. This project was financially supported by DOE Grant (DE-FG02-10ER46709) and the State Governor's Research Center.

Monthly petroleum product price report. [January 1981-January 1982

DOE Office of Scientific and Technical Information (OSTI.GOV)

Riner, C.

1982-01-01

This report provides information on monthly national weighted average prices for refined petroleum products. The data published are the primary source of price data for refined products for the refining, reselling, and retailing sectors necessary for the Department of Energy (DOE) to execute its role in monitoring prices. In addition, the data provide the information necessary for Congress, DOE, and the public to perform analyses and projections related to energy supplies, demands, and prices. Price data in this publication were collected from separate surveys. Average prices are derived from a survey of refiners, large resellers and/or retailers, and independent gasmore » plant operators. Data from this monthly survey are available from July 1975. Average No. 2 heating oil prices were derived from a sample survey of refiners, resellers, and retailers who sell heating oil. The geographic coverage for this report is the 50 states and the District of Columbia. Data are presented on the following: gasoline, No. 1 and No. 2 diesel fuels, No. 1 and No. 2 heating oils, residual fuel oil, aviation fuels, kerosene, and liquefied petroleum gases.« less

Monthly petroleum product price report. [January 1981-February 1982

DOE Office of Scientific and Technical Information (OSTI.GOV)

Riner, C.

1982-02-01

This report provides information on monthly national weighted average prices for refined petroleum products. The data published are the primary source of price data for refined products for the refining, reselling, and retailing sectors necessary for the Department of Energy (DOE) to execute its role in monitoring prices. In addition, the data provide the information necessary for Congress, DOE, and the public to perform analyses and projections related to energy supplies, demands, and prices. Price data in this publication were collected from separate surveys. Average prices are derived from a survey of refiners, large resellers and/or retailers, and independent gasmore » plant operators. Data from this monthly survey are available from July 1975. Average No. 2 heating oil prices were derived from a sample survey of refiners, resellers, and retailers who sell heating oil. The geographic coverage for this report is the 50 states and the District of Columbia. Data are presented on the following: gasoline, No. 1 and No. 2 diesel fuels, No. 1 and No. 2 heating oils, residual fuel oil, aviation fuels, kerosene, and liquefied petroleum gases.« less

Statistical Analysis of CFD Solutions from the Third AIAA Drag Prediction Workshop

NASA Technical Reports Server (NTRS)

Morrison, Joseph H.; Hemsch, Michael J.

2007-01-01

The first AIAA Drag Prediction Workshop, held in June 2001, evaluated the results from an extensive N-version test of a collection of Reynolds-Averaged Navier-Stokes CFD codes. The code-to-code scatter was more than an order of magnitude larger than desired for design and experimental validation of cruise conditions for a subsonic transport configuration. The second AIAA Drag Prediction Workshop, held in June 2003, emphasized the determination of installed pylon-nacelle drag increments and grid refinement studies. The code-to-code scatter was significantly reduced compared to the first DPW, but still larger than desired. However, grid refinement studies showed no significant improvement in code-to-code scatter with increasing grid refinement. The third Drag Prediction Workshop focused on the determination of installed side-of-body fairing drag increments and grid refinement studies for clean attached flow on wing alone configurations and for separated flow on the DLR-F6 subsonic transport model. This work evaluated the effect of grid refinement on the code-to-code scatter for the clean attached flow test cases and the separated flow test cases.

Nutrient and suspended solids removal from petrochemical wastewater via microalgal biofilm cultivation.

PubMed

Hodges, Alan; Fica, Zachary; Wanlass, Jordan; VanDarlin, Jessica; Sims, Ronald

2017-05-01

Wastewater derived from petroleum refining currently accounts for 33.6 million barrels per day globally. Few wastewater treatment strategies exist to produce value-added products from petroleum refining wastewater. In this study, mixed culture microalgal biofilm-based treatment of petroleum refining wastewater using rotating algae biofilm reactors (RABRs) was compared with suspended-growth open pond lagoon reactors for removal of nutrients and suspended solids. Triplicate reactors were operated for 12 weeks and were continuously fed with petroleum refining wastewater. Effluent wastewater was monitored for nitrogen, phosphorus, total suspended solids (TSS), and chemical oxygen demand (COD). RABR treatment demonstrated a statistically significant increase in removal of nutrients and suspended solids, and increase in biomass productivity, compared to the open pond lagoon treatment. These trends translate to a greater potential for the production of biomass-based fuels, feed, and fertilizer as value-added products. This study is the first demonstration of the cultivation of mixed culture biofilm microalgae on petroleum refining wastewater for the dual purposes of treatment and biomass production. Copyright © 2017 Elsevier Ltd. All rights reserved.

Effect of TiC Nanoparticles Supported by Ti Powders on the Solidification Behavior and Microstructure of Pure Aluminum

NASA Astrophysics Data System (ADS)

Zhao, Bingyi; Cai, Qizhou; Li, Xinwei; Li, Bing; Cheng, Jingfan

2018-03-01

A novel grain refiner consisting of TiC nanoparticles (NPs) supported by Ti powders (abbr. TiC/Ti refiner) was prepared by high-energy milling. The addition of 0.5 wt% TiC/Ti refiner converted the structure of pure Al from coarse dendrites to fine equiaxed grains with the average grain size of 114.7 μm, and it also increased the nucleation temperature of α(Al) from 656.7 to 664.4 °C. When TiC/Ti refiner was introduced into Al melt, the heat released from the Al-Ti reaction promoted the uniform dispersion of TiC NPs. The dissolution of the reaction product TiAl3 released Ti atoms into the melt and thus formed a "Ti-rich transition region" around TiC NPs. The dispersive TiC NPs could act as the heterogeneous nuclei for α(Al) and the "Ti-rich transition region" further improved the lattice orientation relationship between Al (\\bar{1}1\\bar{1} ) and TiC (11\\bar{1} ) planes, which eventually resulted in the refining of α(Al).

Overview of refinement procedures within REFMAC5: utilizing data from different sources.

PubMed

Kovalevskiy, Oleg; Nicholls, Robert A; Long, Fei; Carlon, Azzurra; Murshudov, Garib N

2018-03-01

Refinement is a process that involves bringing into agreement the structural model, available prior knowledge and experimental data. To achieve this, the refinement procedure optimizes a posterior conditional probability distribution of model parameters, including atomic coordinates, atomic displacement parameters (B factors), scale factors, parameters of the solvent model and twin fractions in the case of twinned crystals, given observed data such as observed amplitudes or intensities of structure factors. A library of chemical restraints is typically used to ensure consistency between the model and the prior knowledge of stereochemistry. If the observation-to-parameter ratio is small, for example when diffraction data only extend to low resolution, the Bayesian framework implemented in REFMAC5 uses external restraints to inject additional information extracted from structures of homologous proteins, prior knowledge about secondary-structure formation and even data obtained using different experimental methods, for example NMR. The refinement procedure also generates the `best' weighted electron-density maps, which are useful for further model (re)building. Here, the refinement of macromolecular structures using REFMAC5 and related tools distributed as part of the CCP4 suite is discussed.

Adaptive h -refinement for reduced-order models: ADAPTIVE h -refinement for reduced-order models

DOE PAGES

Carlberg, Kevin T.

2014-11-05

Our work presents a method to adaptively refine reduced-order models a posteriori without requiring additional full-order-model solves. The technique is analogous to mesh-adaptive h-refinement: it enriches the reduced-basis space online by ‘splitting’ a given basis vector into several vectors with disjoint support. The splitting scheme is defined by a tree structure constructed offline via recursive k-means clustering of the state variables using snapshot data. This method identifies the vectors to split online using a dual-weighted-residual approach that aims to reduce error in an output quantity of interest. The resulting method generates a hierarchy of subspaces online without requiring large-scale operationsmore » or full-order-model solves. Furthermore, it enables the reduced-order model to satisfy any prescribed error tolerance regardless of its original fidelity, as a completely refined reduced-order model is mathematically equivalent to the original full-order model. Experiments on a parameterized inviscid Burgers equation highlight the ability of the method to capture phenomena (e.g., moving shocks) not contained in the span of the original reduced basis.« less

Dietary Uncoupling of Gut Microbiota and Energy Harvesting from Obesity and Glucose Tolerance in Mice.

PubMed

Dalby, Matthew J; Ross, Alexander W; Walker, Alan W; Morgan, Peter J

2017-11-07

Evidence suggests that altered gut microbiota composition may be involved in the development of obesity. Studies using mice made obese with refined high-fat diets have supported this; however, these have commonly used chow as a control diet, introducing confounding factors from differences in dietary composition that have a key role in shaping microbiota composition. We compared the effects of feeding a refined high-fat diet with those of feeding either a refined low-fat diet or a chow diet on gut microbiota composition and host physiology. Feeding both refined low- or high-fat diets resulted in large alterations in the gut microbiota composition, intestinal fermentation, and gut morphology, compared to a chow diet. However, body weight, body fat, and glucose intolerance only increased in mice fed the refined high-fat diet. The choice of control diet can dissociate broad changes in microbiota composition from obesity, raising questions about the previously proposed relationship between gut microbiota and obesity. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Bland diet

MedlinePlus

... may want to avoid citrus) Breads, crackers, and pasta made with refined white flour Refined, hot cereals, ... or bran cereals Whole-grain breads, crackers, or pasta Pickles, sauerkraut, and similar foods Spices, such as ...

U.S. Refining Capacity Utilization

EIA Publications

1995-01-01

This article briefly reviews recent trends in domestic refining capacity utilization and examines in detail the differences in reported crude oil distillation capacities and utilization rates among different classes of refineries.

Solution adaptive grids applied to low Reynolds number flow

NASA Astrophysics Data System (ADS)

de With, G.; Holdø, A. E.; Huld, T. A.

2003-08-01

A numerical study has been undertaken to investigate the use of a solution adaptive grid for flow around a cylinder in the laminar flow regime. The main purpose of this work is twofold. The first aim is to investigate the suitability of a grid adaptation algorithm and the reduction in mesh size that can be obtained. Secondly, the uniform asymmetric flow structures are ideal to validate the mesh structures due to mesh refinement and consequently the selected refinement criteria. The refinement variable used in this work is a product of the rate of strain and the mesh cell size, and contains two variables Cm and Cstr which determine the order of each term. By altering the order of either one of these terms the refinement behaviour can be modified.

COMPUTATIONAL METHODOLOGIES for REAL-SPACE STRUCTURAL REFINEMENT of LARGE MACROMOLECULAR COMPLEXES

PubMed Central

Goh, Boon Chong; Hadden, Jodi A.; Bernardi, Rafael C.; Singharoy, Abhishek; McGreevy, Ryan; Rudack, Till; Cassidy, C. Keith; Schulten, Klaus

2017-01-01

The rise of the computer as a powerful tool for model building and refinement has revolutionized the field of structure determination for large biomolecular systems. Despite the wide availability of robust experimental methods capable of resolving structural details across a range of spatiotemporal resolutions, computational hybrid methods have the unique ability to integrate the diverse data from multimodal techniques such as X-ray crystallography and electron microscopy into consistent, fully atomistic structures. Here, commonly employed strategies for computational real-space structural refinement are reviewed, and their specific applications are illustrated for several large macromolecular complexes: ribosome, virus capsids, chemosensory array, and photosynthetic chromatophore. The increasingly important role of computational methods in large-scale structural refinement, along with current and future challenges, is discussed. PMID:27145875

Solution of free-boundary problems using finite-element/Newton methods and locally refined grids - Application to analysis of solidification microstructure

NASA Technical Reports Server (NTRS)

Tsiveriotis, K.; Brown, R. A.

1993-01-01

A new method is presented for the solution of free-boundary problems using Lagrangian finite element approximations defined on locally refined grids. The formulation allows for direct transition from coarse to fine grids without introducing non-conforming basis functions. The calculation of elemental stiffness matrices and residual vectors are unaffected by changes in the refinement level, which are accounted for in the loading of elemental data to the global stiffness matrix and residual vector. This technique for local mesh refinement is combined with recently developed mapping methods and Newton's method to form an efficient algorithm for the solution of free-boundary problems, as demonstrated here by sample calculations of cellular interfacial microstructure during directional solidification of a binary alloy.

Study on the Removal of Gases in RH Refining Progress through Experiments Using Vacuum Induction Furnace

NASA Astrophysics Data System (ADS)

Niu, Deliang; Liu, Qingcai; Wang, Zhu; Ren, Shan; Lan, Yuanpei; Xu, Minren

Removal of gas is the major function of RH degasser. To optimize the RH refining craft in Chongqing Iron and Steel Co. Ltd, the degassing effect of RH degasser at different degrees of vacuum was investigated using a vacuum induction furnace. In addition, the effect of processing time on the gas content dissolved in molten steel was also studied. The results showed that degree of vacuum was one of the important factors that determined the degassing efficiency in RH refining process. High vacuum degree is helpful in the removal of gas, especially in the removal of [H] dissolved in molten steel. The processing time could be reduced from 25-30 min to 15 minutes and gas content could also meet the demand of RH refining.

TENORM: Bauxite and Alumina Production Wastes

EPA Pesticide Factsheets

Bauxite is used to produce alumina, which is then used to produce aluminum. Naturally-occurring radioactivity in bauxite ores is concentrated during the refining process, creating TENORM in bauxite refining residuals.

75 FR 26165 - Regulation of Fuels and Fuel Additives: Alternative Affirmative Defense Requirements for Ultra...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-05-11

...EPA is issuing a proposed rule to amend the diesel sulfur regulations to allow refiners, importers, distributors, and retailers of highway diesel fuel the option to use an alternative affirmative defense if the Agency finds highway diesel fuel samples above the specified sulfur standard at retail facilities. This rule also proposes to amend the gasoline benzene regulations to allow disqualified small refiners the same opportunity to generate gasoline benzene credits as that afforded to non-small refiners.

Spherical Harmonic Decomposition of Gravitational Waves Across Mesh Refinement Boundaries

NASA Technical Reports Server (NTRS)

Fiske, David R.; Baker, John; vanMeter, James R.; Centrella, Joan M.

2005-01-01

We evolve a linearized (Teukolsky) solution of the Einstein equations with a non-linear Einstein solver. Using this testbed, we are able to show that such gravitational waves, defined by the Weyl scalars in the Newman-Penrose formalism, propagate faithfully across mesh refinement boundaries, and use, for the first time to our knowledge, a novel algorithm due to Misner to compute spherical harmonic components of our waveforms. We show that the algorithm performs extremely well, even when the extraction sphere intersects refinement boundaries.

B Removal by Zr Addition in Electromagnetic Solidification Refinement of Si with Si-Al Melt

NASA Astrophysics Data System (ADS)

Lei, Yun; Ma, Wenhui; Sun, Luen; Dai, Yongnian; Morita, Kazuki

2016-02-01

This study investigated a new process of enhancing B removal by adding small amounts of Zr in the electromagnetic solidification refinement of Si with Si-Al melt. B in Si was removed by as much as 97.2 pct by adding less than 1057 ppma Zr, and the added Zr was removed by as much as 99.7 pct. In addition, Zr is more effective in enhancing B removal than Ti in the same electromagnetic solidification refining process.

40 CFR 409.21 - Specialized definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Crystalline Cane Sugar Refining Subcategory § 409.21... (raw sugar) contained within aqueous solution at the beginning of the process for production of refined cane sugar. ...

40 CFR 409.21 - Specialized definitions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Crystalline Cane Sugar Refining Subcategory § 409.21... (raw sugar) contained within aqueous solution at the beginning of the process for production of refined cane sugar. ...

40 CFR 409.21 - Specialized definitions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Crystalline Cane Sugar Refining Subcategory § 409.21... (raw sugar) contained within aqueous solution at the beginning of the process for production of refined cane sugar. ...

40 CFR 409.21 - Specialized definitions.

Code of Federal Regulations, 2014 CFR

2014-07-01

... STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Crystalline Cane Sugar Refining Subcategory § 409.21... (raw sugar) contained within aqueous solution at the beginning of the process for production of refined cane sugar. ...

Improved ethanol yield and reduced Minimum Ethanol Selling Price (MESP) by modifying low severity dilute acid pretreatment with deacetylation and mechanical refining: 1) Experimental

PubMed Central

2012-01-01

Background Historically, acid pretreatment technology for the production of bio-ethanol from corn stover has required severe conditions to overcome biomass recalcitrance. However, the high usage of acid and steam at severe pretreatment conditions hinders the economic feasibility of the ethanol production from biomass. In addition, the amount of acetate and furfural produced during harsh pretreatment is in the range that strongly inhibits cell growth and impedes ethanol fermentation. The current work addresses these issues through pretreatment with lower acid concentrations and temperatures incorporated with deacetylation and mechanical refining. Results The results showed that deacetylation with 0.1 M NaOH before acid pretreatment improved the monomeric xylose yield in pretreatment by up to 20% while keeping the furfural yield under 2%. Deacetylation also improved the glucose yield by 10% and the xylose yield by 20% during low solids enzymatic hydrolysis. Mechanical refining using a PFI mill further improved sugar yields during both low- and high-solids enzymatic hydrolysis. Mechanical refining also allowed enzyme loadings to be reduced while maintaining high yields. Deacetylation and mechanical refining are shown to assist in achieving 90% cellulose yield in high-solids (20%) enzymatic hydrolysis. When fermentations were performed under pH control to evaluate the effect of deacetylation and mechanical refining on the ethanol yields, glucose and xylose utilizations over 90% and ethanol yields over 90% were achieved. Overall ethanol yields were calculated based on experimental results for the base case and modified cases. One modified case that integrated deacetylation, mechanical refining, and washing was estimated to produce 88 gallons of ethanol per ton of biomass. Conclusion The current work developed a novel bio-ethanol process that features pretreatment with lower acid concentrations and temperatures incorporated with deacetylation and mechanical refining. The new process shows improved overall ethanol yields compared to traditional dilute acid pretreatment. The experimental results from this work support the techno-economic analysis and calculation of Minimum Ethanol Selling Price (MESP) detailed in our companion paper. PMID:22888758

Maternal dietary intakes of refined grains during pregnancy and growth through the first 7 y of life among children born to women with gestational diabetes.

PubMed

Zhu, Yeyi; Olsen, Sjurdur F; Mendola, Pauline; Halldorsson, Thorhallur I; Yeung, Edwina H; Granström, Charlotta; Bjerregaard, Anne A; Wu, Jing; Rawal, Shristi; Chavarro, Jorge E; Hu, Frank B; Zhang, Cuilin

2017-07-01

Background: Refined grains, a major source of dietary carbohydrates, have been related to impaired glucose homeostasis and obesity. Emerging animal data suggest that in utero exposure to dietary refined carbohydrates may predispose offspring to an obese phenotype, indicating a potential role for nutritional programming in the early origins of obesity, but intergenerational human data are lacking. Objective: We prospectively investigated refined-grain intake during pregnancy in association with offspring growth through age 7 y among high-risk children born to women with gestational diabetes mellitus (GDM). Design: The analysis included 918 mother-singleton child dyads from the Danish National Birth Cohort. Offspring body mass index z scores (BMIZs) were calculated by using weight and length or height measured at birth, 5 and 12 mo, and 7 y. Overweight or obesity was defined by WHO cutoffs. Linear and Poisson regressions were used, with adjustment for maternal demographic, lifestyle, and dietary factors. Results: Refined-grain intake during pregnancy was positively associated with offspring BMIZ (adjusted β per serving increase per day: 0.09; 95% CI: 0.02, 0.15) and risk of overweight or obesity at age 7 y [adjusted RR (aRR) comparing the highest with the lowest quartile: 1.80; 95% CI: 1.09, 2.98; P -trend = 0.032]. The association appeared to be more pronounced among children who were breastfed <6 mo. The substitution of 1 serving refined grains/d with an equal serving of whole grains during pregnancy was related to a 10% reduced risk of offspring overweight or obesity at 7 y of age (aRR: 0.90; 95% CI: 0.82, 0.98). No associations were observed between refined-grain intake and infant growth. Conclusions: Higher maternal refined-grain intake during pregnancy was significantly related to a greater BMIZ and a higher risk of overweight or obesity at age 7 y among children born after pregnancies complicated by GDM. The findings highlight pregnancy as a potential window of susceptibility associated with offspring growth and obesity risk among this high-risk population. Data with longer follow-up are warranted. © 2017 American Society for Nutrition.

40 CFR 409.31 - Specialized definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Liquid Cane Sugar Refining Subcategory § 409.31... (raw sugar) contained within aqueous solution at the beginning of the process for production of refined cane sugar. ...

Reductions in Northeast Refining Activity: Potential Implications for Petroleum Product Markets

EIA Publications

2011-01-01

This report is the Energy Information Administration's (EIA) initial effort to provide information and analysis on the potential impacts on petroleum product markets from reductions in Northeast petroleum refining activity.

40 CFR 409.21 - Specialized definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... AND STANDARDS SUGAR PROCESSING POINT SOURCE CATEGORY Crystalline Cane Sugar Refining Subcategory § 409... raw material (raw sugar) contained within aqueous solution at the beginning of the process for production of refined cane sugar. ...

Continuous steel production and apparatus

DOEpatents

Peaslee, Kent D [Rolla, MO; Peter, Jorg J [McMinnville, OR; Robertson, David G. C. [Rolla, MO; Thomas, Brian G [Champaign, IL; Zhang, Lifeng [Trondheim, NO

2009-11-17

A process for continuous refining of steel via multiple distinct reaction vessels for melting, oxidation, reduction, and refining for delivery of steel continuously to, for example, a tundish of a continuous caster system, and associated apparatus.

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

The Petroleum Marketing Monthly (PMM) provides information and statistical data on a variety of crude oils and refined petroleum products. The publication presents statistics on crude oil costs and refined petroleum products sales for use by industry, government, private sector analysts, educational institutions, and consumers. Data on crude oil include the domestic first purchase price, the f.o.b. and landed cost of imported crude oil, and the refiners` acquisition cost of crude oil. Refined petroleum product sales data include motor gasoline, distillates, residuals, aviation fuels, kerosene, and propane. Monthly statistics on purchases of crude oil and sales of petroleum products aremore » presented in the Petroleum Marketing Monthly in five sections: summary statistics; crude oil prices; prices of petroleum products; volumes of petroleum products; and prime supplier sales volumes of petroleum products for local consumption. 7 figs., 50 tabs.« less

Segregation Coefficients of Impurities in Selenium by Zone Refining

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Sha, Yi-Gao

1998-01-01

The purification of Se by zone refining process was studied. The impurity solute levels along the length of a zone-refined Se sample were measured by spark source mass spectrographic analysis. By comparing the experimental concentration levels with theoretical curves the segregation coefficient, defined as the ratio of equilibrium concentration of a given solute in the solid to that in the liquid, k = x(sub s)/x(sub l) for most of the impurities in Se are found to be close to unity, i.e., between 0.85 and 1.15, with the k value for Si, Zn, Fe, Na and Al greater than 1 and that for S, Cl, Ca, P, As, Mn and Cr less than 1. This implies that a large number of passes is needed for the successful implementation of zone refining in the purification of Se.

Computations of Unsteady Viscous Compressible Flows Using Adaptive Mesh Refinement in Curvilinear Body-fitted Grid Systems

NASA Technical Reports Server (NTRS)

Steinthorsson, E.; Modiano, David; Colella, Phillip

1994-01-01

A methodology for accurate and efficient simulation of unsteady, compressible flows is presented. The cornerstones of the methodology are a special discretization of the Navier-Stokes equations on structured body-fitted grid systems and an efficient solution-adaptive mesh refinement technique for structured grids. The discretization employs an explicit multidimensional upwind scheme for the inviscid fluxes and an implicit treatment of the viscous terms. The mesh refinement technique is based on the AMR algorithm of Berger and Colella. In this approach, cells on each level of refinement are organized into a small number of topologically rectangular blocks, each containing several thousand cells. The small number of blocks leads to small overhead in managing data, while their size and regular topology means that a high degree of optimization can be achieved on computers with vector processors.

Comparison of corrosion behavior between coarse grained and nano/ultrafine grained alloy 690

NASA Astrophysics Data System (ADS)

Jinlong, Lv; Tongxiang, Liang; Chen, Wang; Ting, Guo

2016-01-01

The effect of grain refinement on corrosion resistance of alloy 690 was investigated. The electron work function value of coarse grained alloy 690 was higher than that of nano/ultrafine grained one. The grain refinement reduced the electron work function of alloy 690. The passive films formed on coarse grained and nano/ultrafine grained alloy 690 in borate buffer solution were studied by potentiodynamic curves and electrochemical impedance spectroscopy and X-ray photoelectron spectroscopy. The results showed that the grain refinement improved corrosion resistance of alloy 690. This was attributed to the fact that grain refinement promoted the enrichment of Cr2O3 and inhibited Cr(OH)3 in the passive film. More Cr2O3 in passive film could significantly improve the corrosion resistance of the nano/ultrafine grained alloy 690.

A new parallelization scheme for adaptive mesh refinement

DOE PAGES

Loffler, Frank; Cao, Zhoujian; Brandt, Steven R.; ...

2016-05-06

Here, we present a new method for parallelization of adaptive mesh refinement called Concurrent Structured Adaptive Mesh Refinement (CSAMR). This new method offers the lower computational cost (i.e. wall time x processor count) of subcycling in time, but with the runtime performance (i.e. smaller wall time) of evolving all levels at once using the time step of the finest level (which does more work than subcycling but has less parallelism). We demonstrate our algorithm's effectiveness using an adaptive mesh refinement code, AMSS-NCKU, and show performance on Blue Waters and other high performance clusters. For the class of problem considered inmore » this paper, our algorithm achieves a speedup of 1.7-1.9 when the processor count for a given AMR run is doubled, consistent with our theoretical predictions.« less

Bauxite Mining and Alumina Refining

PubMed Central

Frisch, Neale; Olney, David

2014-01-01

Objective: To describe bauxite mining and alumina refining processes and to outline the relevant physical, chemical, biological, ergonomic, and psychosocial health risks. Methods: Review article. Results: The most important risks relate to noise, ergonomics, trauma, and caustic soda splashes of the skin/eyes. Other risks of note relate to fatigue, heat, and solar ultraviolet and for some operations tropical diseases, venomous/dangerous animals, and remote locations. Exposures to bauxite dust, alumina dust, and caustic mist in contemporary best-practice bauxite mining and alumina refining operations have not been demonstrated to be associated with clinically significant decrements in lung function. Exposures to bauxite dust and alumina dust at such operations are also not associated with the incidence of cancer. Conclusions: A range of occupational health risks in bauxite mining and alumina refining require the maintenance of effective control measures. PMID:24806720

A new parallelization scheme for adaptive mesh refinement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Loffler, Frank; Cao, Zhoujian; Brandt, Steven R.

Here, we present a new method for parallelization of adaptive mesh refinement called Concurrent Structured Adaptive Mesh Refinement (CSAMR). This new method offers the lower computational cost (i.e. wall time x processor count) of subcycling in time, but with the runtime performance (i.e. smaller wall time) of evolving all levels at once using the time step of the finest level (which does more work than subcycling but has less parallelism). We demonstrate our algorithm's effectiveness using an adaptive mesh refinement code, AMSS-NCKU, and show performance on Blue Waters and other high performance clusters. For the class of problem considered inmore » this paper, our algorithm achieves a speedup of 1.7-1.9 when the processor count for a given AMR run is doubled, consistent with our theoretical predictions.« less

Bauxite mining and alumina refining: process description and occupational health risks.

PubMed

Donoghue, A Michael; Frisch, Neale; Olney, David

2014-05-01

To describe bauxite mining and alumina refining processes and to outline the relevant physical, chemical, biological, ergonomic, and psychosocial health risks. Review article. The most important risks relate to noise, ergonomics, trauma, and caustic soda splashes of the skin/eyes. Other risks of note relate to fatigue, heat, and solar ultraviolet and for some operations tropical diseases, venomous/dangerous animals, and remote locations. Exposures to bauxite dust, alumina dust, and caustic mist in contemporary best-practice bauxite mining and alumina refining operations have not been demonstrated to be associated with clinically significant decrements in lung function. Exposures to bauxite dust and alumina dust at such operations are also not associated with the incidence of cancer. A range of occupational health risks in bauxite mining and alumina refining require the maintenance of effective control measures.

Center for Macromolecular Crystallography, University of Alabama in Birmingham

NASA Technical Reports Server (NTRS)

Navia, Manuel A.

1991-01-01

Porcine pancreatic elastase (PPE) crystals grown under microgravity conditions on mission STS-26 of the Space Shuttle Discovery were shown to diffract to considerably higher resolution than the best PPE crystals grown by us on the ground. We have now independently refined both the microgravity and ground-based data. Preliminary results of these refinements are summarized. These results show nearly a doubling of experimental diffraction data for this structure, exceeding 1.3 A resolution. Improved phase information derived from the refined structure of PPE based on this microgravity data has allowed us to interpret previously-uninterpretable electron density obtained from ground-based crystals of a complex of PPE with a chemically-reactive inhibitor. Intermediate stages in the enzyme-inhibitor reaction mechanism in the crystal can now be directly observed. Further refinement of PPE structures is in progress.

Developing and Modifying Behavioral Coding Schemes in Pediatric Psychology: A Practical Guide

PubMed Central

McMurtry, C. Meghan; Chambers, Christine T.; Bakeman, Roger

2015-01-01

Objectives To provide a concise and practical guide to the development, modification, and use of behavioral coding schemes for observational data in pediatric psychology. Methods This article provides a review of relevant literature and experience in developing and refining behavioral coding schemes. Results A step-by-step guide to developing and/or modifying behavioral coding schemes is provided. Major steps include refining a research question, developing or refining the coding manual, piloting and refining the coding manual, and implementing the coding scheme. Major tasks within each step are discussed, and pediatric psychology examples are provided throughout. Conclusions Behavioral coding can be a complex and time-intensive process, but the approach is invaluable in allowing researchers to address clinically relevant research questions in ways that would not otherwise be possible. PMID:25416837

Effect of Mg2Sn Intermetallic on the Grain Refinement in As-cast AM Series Alloy

NASA Astrophysics Data System (ADS)

She, J.; Pan, F. S.; Hu, H. H.; Tang, A. T.; Yu, Z. W.; Song, K.

2015-08-01

In the present work, in order to investigate the grain refinement mechanism of AM containing Sn alloys, the as-cast AM60, AM90 alloys, and the alloys with addition of 1 wt.% Sn were fabricated by traditional casting, respectively. During the solidification of AM + Sn alloys, the morphology of divorced eutectic Mg17Al12 was refined by Mg2Sn intermetallic that served as the heterogeneous nucleation cores. The modified Mg17Al12 effectively restricted the grain growth and resulted in a grain refinement. As a result, the yield strength of as-cast AM alloys was significantly enhanced by addition of Sn, while the ductility also improved. Moreover, the edge-to-edge model was employed to predict the orientation relationship between Mg17Al12 and Mg2Sn.

The effect of scandium addition on microstructure and mechanical properties of Al–Si–Mg alloy: A multi-refinement modifier

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Cong, E-mail: xucong55555@gmail.com; Xiao, Wenlong, E-mail: wlxiao@buaa.edu.cn; Hanada, Shuji

2015-12-15

Effect of scandium (Sc) additions on the microstructure, mechanical properties and fracture behavior of Al–Si–Mg casting alloy (F357) were systematically investigated. It was found that Sc addition caused a multi-refining efficiency on the microstructure of as-cast F357 alloy, including refinement of grains and secondary dendrite arm spacing (SDAS), modification of eutectic Si and harmless disposal of β-Al{sub 5}FeSi phase. Subsequent T6 heat treatment had further induced the complete spheroidization of eutectic Si and precipitation of fine secondary Al{sub 3}Sc dispersoids in the Sc modified alloys. Thus the mechanical properties, especially the ductility, were significantly enhanced by the addition of Scmore » combined with the heat treatment. The highest ultimate tensile strength, yield strength and elongation were achieved in 0.8 wt.% Sc modified F357 alloy combined with T6 heat treatment. Furthermore, fractographic examinations indicated that the ductile fracture mechanism served as a dominate role in the modified alloys due to the formation of fine, deep and uniformly distributed dimples. - Highlights: • Detailed characterization of the multi-refining microstructure of Sc modified F357 alloy was performed. • The multi-refinement was proposed to refine grain and SDAS, modify eutectic Si and β-phase. • Sc modifier combined with T6 treatment is effective in improving tensile properties. • Modification of eutectic Si in F357 alloy with Sc is consistent with the IIT mechanism.« less

Evolution of Oxide Inclusions in Si-Mn Killed Steels During Hot-Rolling Process

NASA Astrophysics Data System (ADS)

Yang, Wen; Guo, Changbo; Zhang, Lifeng; Ling, Haitao; Li, Chao

2017-10-01

The evolution of oxide inclusions in Si-Mn killed steels refined by slags of different basicity during a four-pass industrial hot-rolling process was investigated using an automated microscopy system. High-basicity refining slag induced the formation of CaO- and Al2O3-containing inclusions, while refining slag with 0.8 basicity induced dominant inclusions of SiO2 and MnO-SiO2. CaO-SiO2-Al2O3 inclusions mainly formed endogenously during solidification and cooling of Ca-containing steels, where Ca originated from slag-steel reactions. However, the larger-sized higher-CaO inclusions originated from slag entrainment. Different inclusions presented different hot-rolling behaviors. The inclusion composition changed by deformation and new phase formation. The dominant oxide types were unchanged under refinement by low-basicity slag; however, they changed under refinement with high-basicity slag. The deformation index of inclusions decreased with increasing accumulated reduction (AR) of the steel. The difference in deformation index between different inclusion types was the largest in the first rolling stage and decreased in subsequent stages. SiO2-CaO and SiO2-MnO-CaO inclusions had larger deformation indices during hot rolling but smaller indices in the last two stages. High-basicity slag increased inclusion complexity; from the perspective of cold-drawing performance, low-basicity refining slag is better for the industrial production of tire-cord steels.

Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters

PubMed Central

Zgarbová, Marie; Luque, F. Javier; Šponer, Jiří; Cheatham, Thomas E.; Otyepka, Michal; Jurečka, Petr

2013-01-01

We present a refinement of the backbone torsion parameters ε and ζ of the Cornell et al. AMBER force field for DNA simulations. The new parameters, denoted as εζOL1, were derived from quantum-mechanical calculations with inclusion of conformation-dependent solvation effects according to the recently reported methodology (J. Chem. Theory Comput. 2012, 7(9), 2886-2902). The performance of the refined parameters was analyzed by means of extended molecular dynamics (MD) simulations for several representative systems. The results showed that the εζOL1 refinement improves the backbone description of B-DNA double helices and G-DNA stem. In B-DNA simulations, we observed an average increase of the helical twist and narrowing of the major groove, thus achieving better agreement with X-ray and solution NMR data. The balance between populations of BI and BII backbone substates was shifted towards the BII state, in better agreement with ensemble-refined solution experimental results. Furthermore, the refined parameters decreased the backbone RMS deviations in B-DNA MD simulations. In the antiparallel guanine quadruplex (G-DNA) the εζOL1 modification improved the description of non-canonical α/γ backbone substates, which were shown to be coupled to the ε/ζ torsion potential. Thus, the refinement is suggested as a possible alternative to the current ε/ζ torsion potential, which may enable more accurate modeling of nucleic acids. However, long-term testing is recommended before its routine application in DNA simulations. PMID:24058302

Parallel Adaptive Mesh Refinement for High-Order Finite-Volume Schemes in Computational Fluid Dynamics

NASA Astrophysics Data System (ADS)

Schwing, Alan Michael

For computational fluid dynamics, the governing equations are solved on a discretized domain of nodes, faces, and cells. The quality of the grid or mesh can be a driving source for error in the results. While refinement studies can help guide the creation of a mesh, grid quality is largely determined by user expertise and understanding of the flow physics. Adaptive mesh refinement is a technique for enriching the mesh during a simulation based on metrics for error, impact on important parameters, or location of important flow features. This can offload from the user some of the difficult and ambiguous decisions necessary when discretizing the domain. This work explores the implementation of adaptive mesh refinement in an implicit, unstructured, finite-volume solver. Consideration is made for applying modern computational techniques in the presence of hanging nodes and refined cells. The approach is developed to be independent of the flow solver in order to provide a path for augmenting existing codes. It is designed to be applicable for unsteady simulations and refinement and coarsening of the grid does not impact the conservatism of the underlying numerics. The effect on high-order numerical fluxes of fourth- and sixth-order are explored. Provided the criteria for refinement is appropriately selected, solutions obtained using adapted meshes have no additional error when compared to results obtained on traditional, unadapted meshes. In order to leverage large-scale computational resources common today, the methods are parallelized using MPI. Parallel performance is considered for several test problems in order to assess scalability of both adapted and unadapted grids. Dynamic repartitioning of the mesh during refinement is crucial for load balancing an evolving grid. Development of the methods outlined here depend on a dual-memory approach that is described in detail. Validation of the solver developed here against a number of motivating problems shows favorable comparisons across a range of regimes. Unsteady and steady applications are considered in both subsonic and supersonic flows. Inviscid and viscous simulations achieve similar results at a much reduced cost when employing dynamic mesh adaptation. Several techniques for guiding adaptation are compared. Detailed analysis of statistics from the instrumented solver enable understanding of the costs associated with adaptation. Adaptive mesh refinement shows promise for the test cases presented here. It can be considerably faster than using conventional grids and provides accurate results. The procedures for adapting the grid are light-weight enough to not require significant computational time and yield significant reductions in grid size.

Refinement of NMR structures using implicit solvent and advanced sampling techniques.

PubMed

Chen, Jianhan; Im, Wonpil; Brooks, Charles L

2004-12-15

NMR biomolecular structure calculations exploit simulated annealing methods for conformational sampling and require a relatively high level of redundancy in the experimental restraints to determine quality three-dimensional structures. Recent advances in generalized Born (GB) implicit solvent models should make it possible to combine information from both experimental measurements and accurate empirical force fields to improve the quality of NMR-derived structures. In this paper, we study the influence of implicit solvent on the refinement of protein NMR structures and identify an optimal protocol of utilizing these improved force fields. To do so, we carry out structure refinement experiments for model proteins with published NMR structures using full NMR restraints and subsets of them. We also investigate the application of advanced sampling techniques to NMR structure refinement. Similar to the observations of Xia et al. (J.Biomol. NMR 2002, 22, 317-331), we find that the impact of implicit solvent is rather small when there is a sufficient number of experimental restraints (such as in the final stage of NMR structure determination), whether implicit solvent is used throughout the calculation or only in the final refinement step. The application of advanced sampling techniques also seems to have minimal impact in this case. However, when the experimental data are limited, we demonstrate that refinement with implicit solvent can substantially improve the quality of the structures. In particular, when combined with an advanced sampling technique, the replica exchange (REX) method, near-native structures can be rapidly moved toward the native basin. The REX method provides both enhanced sampling and automatic selection of the most native-like (lowest energy) structures. An optimal protocol based on our studies first generates an ensemble of initial structures that maximally satisfy the available experimental data with conventional NMR software using a simplified force field and then refines these structures with implicit solvent using the REX method. We systematically examine the reliability and efficacy of this protocol using four proteins of various sizes ranging from the 56-residue B1 domain of Streptococcal protein G to the 370-residue Maltose-binding protein. Significant improvement in the structures was observed in all cases when refinement was based on low-redundancy restraint data. The proposed protocol is anticipated to be particularly useful in early stages of NMR structure determination where a reliable estimate of the native fold from limited data can significantly expedite the overall process. This refinement procedure is also expected to be useful when redundant experimental data are not readily available, such as for large multidomain biomolecules and in solid-state NMR structure determination.

FUN3D Grid Refinement and Adaptation Studies for the Ares Launch Vehicle

NASA Technical Reports Server (NTRS)

Bartels, Robert E.; Vasta, Veer; Carlson, Jan-Renee; Park, Mike; Mineck, Raymond E.

2010-01-01

This paper presents grid refinement and adaptation studies performed in conjunction with computational aeroelastic analyses of the Ares crew launch vehicle (CLV). The unstructured grids used in this analysis were created with GridTool and VGRID while the adaptation was performed using the Computational Fluid Dynamic (CFD) code FUN3D with a feature based adaptation software tool. GridTool was developed by ViGYAN, Inc. while the last three software suites were developed by NASA Langley Research Center. The feature based adaptation software used here operates by aligning control volumes with shock and Mach line structures and by refining/de-refining where necessary. It does not redistribute node points on the surface. This paper assesses the sensitivity of the complex flow field about a launch vehicle to grid refinement. It also assesses the potential of feature based grid adaptation to improve the accuracy of CFD analysis for a complex launch vehicle configuration. The feature based adaptation shows the potential to improve the resolution of shocks and shear layers. Further development of the capability to adapt the boundary layer and surface grids of a tetrahedral grid is required for significant improvements in modeling the flow field.

Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function.

PubMed

Prill, Dragica; Juhás, Pavol; Billinge, Simon J L; Schmidt, Martin U

2016-01-01

A method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF is obtained from carefully measured X-ray powder diffraction data. The method resembles `real-space' methods for structure solution from powder data, but works with PDF data instead of the diffraction pattern itself. As such it may be used in situations where the organic compounds are not long-range-ordered, are poorly crystalline, or nanocrystalline. The procedure was applied to solve and refine the crystal structures of quinacridone (β phase), naphthalene and allopurinol. In the case of allopurinol it was even possible to successfully solve and refine the structure in P1 with four independent molecules. As an example of a flexible molecule, the crystal structure of paracetamol was refined using restraints for bond lengths, bond angles and selected torsion angles. In all cases, the resulting structures are in excellent agreement with structures from single-crystal data.

Monthly Petroleum Product Price Report, October 1981

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1981-01-01

Data are reported on the prices of petroleum products for the period January 1980 through October 1981. The following products are included in the survey: gasoline, diesel fuels, residual fuels, aviation fuels, kerosene, liquefied petroleum gases heating oils, and No. 5 and No. 6 fuel oils. This report provides Congress and the public with information on monthly national weighted average prices for refined petroleum products. The data published are the primary source of price data for refined products for the refining, reselling, and retailing sectors necessary for the Department of Energy (DOE) to execute its role in monitoring prices. Inmore » addition, the data provide the information necessary for Congress, DOE, and the public to perform analyses and projections related to energy supplies, demands, and prices. Price data in this publication were collected from separate surveys. Average prices are derived from a survey of refiners, large resellers and/or retailers, and independent gas plant operators. Data from this monthly survey are available from July 1975. Average No. 2 heating oil prices were derived from a sample survey of refiners, resellers, and retailers who sell heating oil. The geographic coverage for this report is the 50 States and the District of Columbia.« less

MODFLOW-2005, The U.S. Geological Survey Modular Ground-Water Model - Documentation of the Multiple-Refined-Areas Capability of Local Grid Refinement (LGR) and the Boundary Flow and Head (BFH) Package

USGS Publications Warehouse

Mehl, Steffen W.; Hill, Mary C.

2007-01-01

This report documents the addition of the multiple-refined-areas capability to shared node Local Grid Refinement (LGR) and Boundary Flow and Head (BFH) Package of MODFLOW-2005, the U.S. Geological Survey modular, three-dimensional, finite-difference ground-water flow model. LGR now provides the capability to simulate ground-water flow by using one or more block-shaped, higher resolution local grids (child model) within a coarser grid (parent model). LGR accomplishes this by iteratively coupling separate MODFLOW-2005 models such that heads and fluxes are balanced across the shared interfacing boundaries. The ability to have multiple, nonoverlapping areas of refinement is important in situations where there is more than one area of concern within a regional model. In this circumstance, LGR can be used to simulate these distinct areas with higher resolution grids. LGR can be used in two-and three-dimensional, steady-state and transient simulations and for simulations of confined and unconfined ground-water systems. The BFH Package can be used to simulate these situations by using either the parent or child models independently.

Triclinic lysozyme at 0.65 angstrom resolution.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, J.; Dauter, M.; Alkire, R.

The crystal structure of triclinic hen egg-white lysozyme (HEWL) has been refined against diffraction data extending to 0.65 {angstrom} resolution measured at 100 K using synchrotron radiation. Refinement with anisotropic displacement parameters and with the removal of stereochemical restraints for the well ordered parts of the structure converged with a conventional R factor of 8.39% and an R{sub free} of 9.52%. The use of full-matrix refinement provided an estimate of the variances in the derived parameters. In addition to the 129-residue protein, a total of 170 water molecules, nine nitrate ions, one acetate ion and three ethylene glycol molecules weremore » located in the electron-density map. Eight sections of the main chain and many side chains were modeled with alternate conformations. The occupancies of the water sites were refined and this step is meaningful when assessed by use of the free R factor. A detailed description and comparison of the structure are made with reference to the previously reported triclinic HEWL structures refined at 0.925 {angstrom} (at the low temperature of 120 K) and at 0.95 {angstrom} resolution (at room temperature).« less

Chiral pathways in DNA dinucleotides using gradient optimized refinement along metastable borders

NASA Astrophysics Data System (ADS)

Romano, Pablo; Guenza, Marina

We present a study of DNA breathing fluctuations using Markov state models (MSM) with our novel refinement procedure. MSM have become a favored method of building kinetic models, however their accuracy has always depended on using a significant number of microstates, making the method costly. We present a method which optimizes macrostates by refining borders with respect to the gradient along the free energy surface. As the separation between macrostates contains highest discretization errors, this method corrects for any errors produced by limited microstate sampling. Using our refined MSM methods, we investigate DNA breathing fluctuations, thermally induced conformational changes in native B-form DNA. Running several microsecond MD simulations of DNA dinucleotides of varying sequences, to include sequence and polarity effects, we've analyzed using our refined MSM to investigate conformational pathways inherent in the unstacking of DNA bases. Our kinetic analysis has shown preferential chirality in unstacking pathways that may be critical in how proteins interact with single stranded regions of DNA. These breathing dynamics can help elucidate the connection between conformational changes and key mechanisms within protein-DNA recognition. NSF Chemistry Division (Theoretical Chemistry), the Division of Physics (Condensed Matter: Material Theory), XSEDE.

Risk Assessment: Perchloroethylene Dry Cleaners Refined Human Health Risk Characterization

EPA Pesticide Factsheets

This November 2005 memo and appendices describe the methods by which EPA conducted its refined risk assessment of the Major Source and Area Source facilities within the perchloroethylene (perc) dry cleaners source category.

Some observations on mesh refinement schemes applied to shock wave phenomena

NASA Technical Reports Server (NTRS)

Quirk, James J.

1995-01-01

This workshop's double-wedge test problem is taken from one of a sequence of experiments which were performed in order to classify the various canonical interactions between a planar shock wave and a double wedge. Therefore to build up a reasonably broad picture of the performance of our mesh refinement algorithm we have simulated three of these experiments and not just the workshop case. Here, using the results from these simulations together with their experimental counterparts, we make some general observations concerning the development of mesh refinement schemes for shock wave phenomena.

Correcting pervasive errors in RNA crystallography through enumerative structure prediction.

PubMed

Chou, Fang-Chieh; Sripakdeevong, Parin; Dibrov, Sergey M; Hermann, Thomas; Das, Rhiju

2013-01-01

Three-dimensional RNA models fitted into crystallographic density maps exhibit pervasive conformational ambiguities, geometric errors and steric clashes. To address these problems, we present enumerative real-space refinement assisted by electron density under Rosetta (ERRASER), coupled to Python-based hierarchical environment for integrated 'xtallography' (PHENIX) diffraction-based refinement. On 24 data sets, ERRASER automatically corrects the majority of MolProbity-assessed errors, improves the average R(free) factor, resolves functionally important discrepancies in noncanonical structure and refines low-resolution models to better match higher-resolution models.

Analysis of Adaptive Mesh Refinement for IMEX Discontinuous Galerkin Solutions of the Compressible Euler Equations with Application to Atmospheric Simulations

DTIC Science & Technology

2013-01-01

ξi be the Legendre -Gauss-Lobatto (LGL) points defined as the roots of (1 − ξ2)P ′N (ξ) = 0, where PN (ξ) is the N th order Legendre polynomial . The...mesh refinement. By expanding the solution in a basis of high order polynomials in each element, one can dynamically adjust the order of these basis...on refining the mesh while keeping the polynomial order constant across the elements. If we choose to allow non-conforming elements, the challenge in

Water-refined solution structure of the human Grb7-SH2 domain in complex with the erbB2 receptor peptide pY1139.

PubMed

Pias, Sally C; Johnson, Dennis L; Smith, David E; Lyons, Barbara A

2012-08-01

We report a refinement in implicit water of the previously published solution structure of the Grb7-SH2 domain bound to the erbB2 receptor peptide pY1139. Structure quality measures indicate substantial improvement, with residues in the most favored regions of the Ramachandran plot increasing by 14 % and with WHAT IF statistics (Vriend, G. J. Mol. Graph., 1990, 8(1), 52-56) falling closer to expected values for well-refined structures.

Lung Segmentation Refinement based on Optimal Surface Finding Utilizing a Hybrid Desktop/Virtual Reality User Interface

PubMed Central

Sun, Shanhui; Sonka, Milan; Beichel, Reinhard R.

2013-01-01

Recently, the optimal surface finding (OSF) and layered optimal graph image segmentation of multiple objects and surfaces (LOGISMOS) approaches have been reported with applications to medical image segmentation tasks. While providing high levels of performance, these approaches may locally fail in the presence of pathology or other local challenges. Due to the image data variability, finding a suitable cost function that would be applicable to all image locations may not be feasible. This paper presents a new interactive refinement approach for correcting local segmentation errors in the automated OSF-based segmentation. A hybrid desktop/virtual reality user interface was developed for efficient interaction with the segmentations utilizing state-of-the-art stereoscopic visualization technology and advanced interaction techniques. The user interface allows a natural and interactive manipulation on 3-D surfaces. The approach was evaluated on 30 test cases from 18 CT lung datasets, which showed local segmentation errors after employing an automated OSF-based lung segmentation. The performed experiments exhibited significant increase in performance in terms of mean absolute surface distance errors (2.54 ± 0.75 mm prior to refinement vs. 1.11 ± 0.43 mm post-refinement, p ≪ 0.001). Speed of the interactions is one of the most important aspects leading to the acceptance or rejection of the approach by users expecting real-time interaction experience. The average algorithm computing time per refinement iteration was 150 ms, and the average total user interaction time required for reaching complete operator satisfaction per case was about 2 min. This time was mostly spent on human-controlled manipulation of the object to identify whether additional refinement was necessary and to approve the final segmentation result. The reported principle is generally applicable to segmentation problems beyond lung segmentation in CT scans as long as the underlying segmentation utilizes the OSF framework. The two reported segmentation refinement tools were optimized for lung segmentation and might need some adaptation for other application domains. PMID:23415254

Refinement of a limit cycle oscillator model of the effects of light on the human circadian pacemaker

NASA Technical Reports Server (NTRS)

Jewett, M. E.; Kronauer, R. E.; Brown, E. N. (Principal Investigator)

1998-01-01

In 1990, Kronauer proposed a mathematical model of the effects of light on the human circadian pacemaker. Although this model predicted many general features of the response of the human circadian pacemaker to light exposure, additional data now available enable us to refine the original model. We first refined the original model by incorporating the results of a dose response curve to light into the model's predicted relationship between light intensity and the strength of the drive onto the pacemaker. Data from three bright light phase resetting experiments were then used to refine the amplitude recovery characteristics of the model. Finally, the model was tested and further refined using data from an extensive phase resetting experiment in which a 3-cycle bright light stimulus was presented against a background of dim light. In order to describe the results of the four resetting experiments, the following major refinements to the original model were necessary: (i) the relationship between light intensity (I) and drive onto the pacemaker was reduced from I1/3 to I0.23 for light levels between 150 and 10,000 lux; (ii) the van der Pol oscillator from the original model was replaced with a higher-order limit cycle oscillator so that amplitude recovery is slower near the singularity and faster near the limit cycle; (iii) a direct effect of light on circadian period (tau x) was incorporated into the model such that as I increases, tau x decreases, which is in accordance with "Aschoff's rule". This refined model generates the following testable predictions: it should be difficult to enhance normal circadian amplitude via bright light; near the critical point of a type 0 phase response curve (PRC) the slope should be steeper than it is in a type 1 PRC; and circadian period measured during forced desynchrony should be directly affected by ambient light intensity.

The administration of a high refined carbohydrate diet promoted an increase in pulmonary inflammation and oxidative stress in mice exposed to cigarette smoke

PubMed Central

Pena, Karina Braga; Ramos, Camila de Oliveira; Soares, Nícia Pedreira; da Silva, Pamela Félix; Bandeira, Ana Carla Balthar; Costa, Guilherme de Paula; Cangussú, Sílvia Dantas; Talvani, André; Bezerra, Frank Silva

2016-01-01

This study aimed to evaluate the effects of a high refined carbohydrate diet and pulmonary inflammatory response in C57BL/6 mice exposed to cigarette smoke (CS). Twenty-four male mice were divided into four groups: control group (CG), which received a standard diet; cigarette smoke group (CSG), which was exposed to CS; a high refined carbohydrate diet group (RG), which received a high refined carbohydrate diet; and a high refined carbohydrates diet and cigarette smoke group (RCSG), which received a high refined carbohydrate diet and was exposed to CS. The animals were monitored for food intake and body weight gain for 12 weeks. After this period, the CSG and RCSG were exposed to CS for five consecutive days. At the end of the experimental protocol, all animals were euthanized for subsequent analyses. There was an increase of inflammatory cells in the bronchoalveolar lavage fluid (BALF) of CSG compared to CG and RCSG compared to CG, CSG, and RG. In addition, in the BALF, there was an increase of tumor necrosis factor alpha in RCSG compared to CG, CSG, and RG; interferon gamma increase in RCSG compared to the CSG; and increase in interleukin-10 in RCSG compared to CG and RG. Lipid peroxidation increased in RCSG compared to CG, CSG, and RG. Furthermore, the oxidation of proteins increased in CSG compared to CG. The analysis of oxidative stress showed an increase in superoxide dismutase in RCSG compared to CG, CSG, and RG and an increase in the catalase activity in RCSG compared with CG. In addition, there was a decrease in the glutathione reduced/glutathione total ratio of CSG, RG, and RCSG compared to CG. Therefore, the administration of a high refined carbohydrate diet promoted an increase in pulmonary inflammation and oxidative stress in mice exposed to CS. PMID:28008246

Improved ethanol yield and reduced minimum ethanol selling price (MESP) by modifying low severity dilute acid pretreatment with deacetylation and mechanical refining: 2) Techno-economic analysis

PubMed Central

2012-01-01

Background Our companion paper discussed the yield benefits achieved by integrating deacetylation, mechanical refining, and washing with low acid and low temperature pretreatment. To evaluate the impact of the modified process on the economic feasibility, a techno-economic analysis (TEA) was performed based on the experimental data presented in the companion paper. Results The cost benefits of dilute acid pretreatment technology combined with the process alternatives of deacetylation, mechanical refining, and pretreated solids washing were evaluated using cost benefit analysis within a conceptual modeling framework. Control cases were pretreated at much lower acid loadings and temperatures than used those in the NREL 2011 design case, resulting in much lower annual ethanol production. Therefore, the minimum ethanol selling prices (MESP) of the control cases were $0.41-$0.77 higher than the $2.15/gallon MESP of the design case. This increment is highly dependent on the carbohydrate content in the corn stover. However, if pretreatment was employed with either deacetylation or mechanical refining, the MESPs were reduced by $0.23-$0.30/gallon. Combing both steps could lower the MESP further by $0.44 ~ $0.54. Washing of the pretreated solids could also greatly improve the final ethanol yields. However, the large capital cost of the solid–liquid separation unit negatively influences the process economics. Finally, sensitivity analysis was performed to study the effect of the cost of the pretreatment reactor and the energy input for mechanical refining. A 50% cost reduction in the pretreatment reactor cost reduced the MESP of the entire conversion process by $0.11-$0.14/gallon, while a 10-fold increase in energy input for mechanical refining will increase the MESP by $0.07/gallon. Conclusion Deacetylation and mechanical refining process options combined with low acid, low severity pretreatments show improvements in ethanol yields and calculated MESP for cellulosic ethanol production. PMID:22967479

Conformational Analysis of Free and Bound Retinoic Acid

PubMed Central

Fu, Zheng; Li, Xue; Merz, Kenneth M.

2012-01-01

The conformational profiles of unbound all-trans and 9-cis retinoic acid (RA) have been determined using classical and quantum mechanical calculations. Sixty-six all-trans-RA (ATRA) and forty-eight 9-cis-RA energy minimum conformers were identified via HF/6-31G* geometry optimizations in vacuo. Their relative conformational energies were estimated utilizing the M06, M06-2x and MP2 methods combined with the 6-311+G(d,p), aug-cc-pVDZ and aug-cc-pVTZ basis sets, as well as complete basis set MP2 extrapolations using the latter two basis sets. Single-point energy calculations performed with the M06-2x density functional were found to yield similar results to MP2/CBS for the low-energy retinoic acid conformations. Not unexpectedly, the conformational propensities of retinoic acid were governed by the orientation and arrangement of the torsion angles associated with the polyene tail. We also used previously reported QM/MM X-ray refinement results on four ATRA-protein crystal structures plus one newly refined 9-cis-RA complex (PDB ID 1XDK) in order to investigate the conformational preferences of bound retinoic acid. In the re-refined RA conformers the conjugated double bonds are nearly coplanar, which is consistent with the global minimum identified by the Omega/QM method rather than the corresponding crystallographically determined conformations given in the PDB. Consequently, a 91.3% average reduction of the local strain energy in the gas phase, as well as 92.1% in PCM solvent, was observed using the QM/MM refined structures versus the PDB deposited RA conformations. These results thus demonstrate that our QM/MM X-ray refinement approach can significantly enhance the quality of X-ray crystal structures refined by conventional refinement protocols, thereby providing reliable drug-target structural information for use in structure-based drug discovery applications. PMID:22844234

Advanced Computational Methods for High-accuracy Refinement of Protein Low-quality Models

NASA Astrophysics Data System (ADS)

Zang, Tianwu

Predicting the 3-dimentional structure of protein has been a major interest in the modern computational biology. While lots of successful methods can generate models with 3˜5A root-mean-square deviation (RMSD) from the solution, the progress of refining these models is quite slow. It is therefore urgently needed to develop effective methods to bring low-quality models to higher-accuracy ranges (e.g., less than 2 A RMSD). In this thesis, I present several novel computational methods to address the high-accuracy refinement problem. First, an enhanced sampling method, named parallel continuous simulated tempering (PCST), is developed to accelerate the molecular dynamics (MD) simulation. Second, two energy biasing methods, Structure-Based Model (SBM) and Ensemble-Based Model (EBM), are introduced to perform targeted sampling around important conformations. Third, a three-step method is developed to blindly select high-quality models along the MD simulation. These methods work together to make significant refinement of low-quality models without any knowledge of the solution. The effectiveness of these methods is examined in different applications. Using the PCST-SBM method, models with higher global distance test scores (GDT_TS) are generated and selected in the MD simulation of 18 targets from the refinement category of the 10th Critical Assessment of Structure Prediction (CASP10). In addition, in the refinement test of two CASP10 targets using the PCST-EBM method, it is indicated that EBM may bring the initial model to even higher-quality levels. Furthermore, a multi-round refinement protocol of PCST-SBM improves the model quality of a protein to the level that is sufficient high for the molecular replacement in X-ray crystallography. Our results justify the crucial position of enhanced sampling in the protein structure prediction and demonstrate that a considerable improvement of low-accuracy structures is still achievable with current force fields.

The Rene 150 directionally solidified superalloy turbine blades, volume 1

NASA Technical Reports Server (NTRS)

Deboer, G. J.

1981-01-01

Turbine blade design and analysis, preliminary Rene 150 system refinement, coating adaptation and evaluation, final Rene 150 system refinement, component-test blade production and evaluation, engine-test blade production, and engine test are discussed.

Petroleum marketing monthly, June 1994

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1994-06-01

The Petroleum Marketing Monthly (PMM) provides information and statistical data on a variety of crude oils and refined petroleum products. The publication presents statistics on crude oil costs and refined petroleum products sales for use by industry, government, private sector analysts, educational institutions, and consumers. Data on crude oil include the domestic first purchase price, the f.o.b. and landed cost of imported crude oil, and the refiners` acquisition cost of crude oil. Refined petroleum product sales data include motor gasoline, distillates, residuals, aviation fuels, kerosene, and propane. Monthly statistics on purchases of crude oil and sales of petroleum products aremore » presented in five sections: Summary Statistics; Crude Oil Prices; Prices of Petroleum Products; Volumes of Petroleum Products; and Prime Supplier Sales Volumes of Petroleum Products for Local Consumption. The feature article is entitled ``The Second Oxygenated Gasoline Season.`` 7 figs., 50 tabs.« less

Role of bismuth on solidification, microstructure and mechanical properties of a near eutectic Al-Si alloys

NASA Astrophysics Data System (ADS)

Farahany, Saeed; Ourdjini, Ali; Bakar, Tuty Asma Abu; Idris, Mohd Hasbullah

2014-09-01

Computer aided thermal analysis and microstructural observation showed that addition of bismuth (Bi) within the range of 0.25 and 2 wt% produced a greater effect on the Al-Si eutectic phase than on primary aluminium and Al2Cu phases. Results showed that with addition of 1 wt% Bi the eutectic silicon structure was refined from flake-like morphology into lamellar. Bi refines rather than modifies the Si structure and increases the Al-Si eutectic fraction solid and more significantly there was no fading even up to 180 min of melt holding. Transmission electron microscopy study showed that the Si twin spacing decreased from 160 to 75 nm which is likely attributed to the refining effect of Bi. It was also found that addition of 1 wt% Bi increased the tensile strength, elongation and the absorbed energy for fracture due to the refined eutectic silicon structure.

Effect of Al Addition on Microstructure of AZ91D

NASA Astrophysics Data System (ADS)

Joshi, Utsavi; Babu, Nadendla Hari

Casting is a net shape or near net shape forming process so work-hardening will not be applicable for improving properties of magnesium cast alloys. Grain refinement, solid-solution strengthening, precipitation hardening and specially designed heat treatment are the techniques used to enhance the properties of these alloys. This research focusses on grain refinement of magnesium alloy AZ91D, which is a widely used commercial cast alloy. Recently, Al-B based master alloys have shown potential in grain refining AZ91D. A comparative study of the grain refinement of AZ91D by addition of 0.02wt%B, 0.04wt%B, 0.1wt%B, 0.5wt%B and 1.0wt%B of A1-5B master alloy and equivalent amount of solute element aluminium is described in this paper. Hardness profile of AZ91D alloyed with boron and aluminium is compared.

Fixed mesh refinement in the characteristic formulation of general relativity

NASA Astrophysics Data System (ADS)

Barreto, W.; de Oliveira, H. P.; Rodriguez-Mueller, B.

2017-08-01

We implement a spatially fixed mesh refinement under spherical symmetry for the characteristic formulation of General Relativity. The Courant-Friedrich-Levy condition lets us deploy an adaptive resolution in (retarded-like) time, even for the nonlinear regime. As test cases, we replicate the main features of the gravitational critical behavior and the spacetime structure at null infinity using the Bondi mass and the News function. Additionally, we obtain the global energy conservation for an extreme situation, i.e. in the threshold of the black hole formation. In principle, the calibrated code can be used in conjunction with an ADM 3+1 code to confirm the critical behavior recently reported in the gravitational collapse of a massless scalar field in an asymptotic anti-de Sitter spacetime. For the scenarios studied, the fixed mesh refinement offers improved runtime and results comparable to code without mesh refinement.

Grain Refinement of Freeform Fabricated Ti-6Al-4V Alloy Using Beam/Arc Modulation

NASA Technical Reports Server (NTRS)

Mitzner, Scott; Liu, Stephen; Domack, Marcia S.; Hafley, Robert A.

2012-01-01

Grain refinement can significantly improve the mechanical properties of freeform-fabricated Ti-6Al-4V alloy, promoting increased strength and enhanced isotropy compared with coarser grained material. Large beta-grains can lead to a segregated microstructure, in regard to both alpha-phase morphology and alpha-lath orientation. Beam modulation, which has been used in conventional fusion welding to promote grain refinement, is explored in this study for use in additive manufacturing processes including electron beam freeform fabrication (EBF(sup 3)) and gas-tungsten arc (GTA) deposition to alter solidification behavior and produce a refined microstructure. The dynamic molten pool size induced by beam modulation causes rapid heat flow variance and results in a more competitive grain growth environment, reducing grain size. Consequently, improved isotropy and strength can be achieved with relatively small adjustments to deposition parameters.

Petroleum marketing monthly, February 1999 with data for November 1998

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1999-02-01

The Petroleum Marketing Monthly (PMM) provides information and statistical data on a variety of crude oils and refined petroleum products. The publication presents statistics on crude oil costs and refined petroleum products sales for use by industry, government, private sector analysts, educational institutions, and consumers. Data on crude oil include the domestic first purchase price, the f.o.b. and landed cost of imported crude oil, and the refiners` acquisition cost of crude oil. Refined petroleum product sales data include motor gasoline, distillates, residuals, aviation fuels, kerosene, and propane. Monthly statistics on purchases of crude oil and sales of petroleum products aremore » presented in the Petroleum Marketing Monthly in six sections: Initial Estimates; Summary Statistics; Crude Oil Prices; Prices of Petroleum Products; Volumes of Petroleum Products; and Prime Supplier Sales Volumes of Petroleum Products for Local Consumption. 7 figs., 50 tabs.« less

Petroleum marketing monthly, March 1999 with data for December 1998

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1999-03-01

The Petroleum Marketing Monthly (PMM) provides information and statistical data on a variety of crude oils and refined petroleum products. The publication presents statistics on crude oil costs and refined petroleum products sales for use by industry, government, private sector analysts, educational institutions, and consumers. Data on crude oil include the domestic first purchase price, the f.o.b. and landed cost of imported crude oil, and the refiners` acquisition cost of crude oil. Refined petroleum product sales data include motor gasoline, distillates, residuals, aviation fuels, kerosene, and propane. Monthly statistics on purchases of crude oil and sales of petroleum products aremore » presented in the Petroleum Marketing Monthly in five sections: summary statistics; crude oil prices; prices of petroleum products; volumes of petroleum products; and prime supplier sales volumes of petroleum products for local consumption. 7 figs., 50 tabs.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Los Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545, USA; Lawrence Berkeley National Laboratory, One Cyclotron Road, Building 64R0121, Berkeley, CA 94720, USA; Department of Haematology, University of Cambridge, Cambridge CB2 0XY, England

The PHENIX AutoBuild Wizard is a highly automated tool for iterative model-building, structure refinement and density modification using RESOLVE or TEXTAL model-building, RESOLVE statistical density modification, and phenix.refine structure refinement. Recent advances in the AutoBuild Wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model completion algorithms, and automated solvent molecule picking. Model completion algorithms in the AutoBuild Wizard include loop-building, crossovers between chains in different models of a structure, and side-chain optimization. The AutoBuild Wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 {angstrom} tomore » 3.2 {angstrom}, resulting in a mean R-factor of 0.24 and a mean free R factor of 0.29. The R-factor of the final model is dependent on the quality of the starting electron density, and relatively independent of resolution.« less

A Robust and Scalable Software Library for Parallel Adaptive Refinement on Unstructured Meshes

NASA Technical Reports Server (NTRS)

Lou, John Z.; Norton, Charles D.; Cwik, Thomas A.

1999-01-01

The design and implementation of Pyramid, a software library for performing parallel adaptive mesh refinement (PAMR) on unstructured meshes, is described. This software library can be easily used in a variety of unstructured parallel computational applications, including parallel finite element, parallel finite volume, and parallel visualization applications using triangular or tetrahedral meshes. The library contains a suite of well-designed and efficiently implemented modules that perform operations in a typical PAMR process. Among these are mesh quality control during successive parallel adaptive refinement (typically guided by a local-error estimator), parallel load-balancing, and parallel mesh partitioning using the ParMeTiS partitioner. The Pyramid library is implemented in Fortran 90 with an interface to the Message-Passing Interface (MPI) library, supporting code efficiency, modularity, and portability. An EM waveguide filter application, adaptively refined using the Pyramid library, is illustrated.

Refined open intersection numbers and the Kontsevich-Penner matrix model

NASA Astrophysics Data System (ADS)

Alexandrov, Alexander; Buryak, Alexandr; Tessler, Ran J.

2017-03-01

A study of the intersection theory on the moduli space of Riemann surfaces with boundary was recently initiated in a work of R. Pandharipande, J.P. Solomon and the third author, where they introduced open intersection numbers in genus 0. Their construction was later generalized to all genera by J.P. Solomon and the third author. In this paper we consider a refinement of the open intersection numbers by distinguishing contributions from surfaces with different numbers of boundary components, and we calculate all these numbers. We then construct a matrix model for the generating series of the refined open intersection numbers and conjecture that it is equivalent to the Kontsevich-Penner matrix model. An evidence for the conjecture is presented. Another refinement of the open intersection numbers, which describes the distribution of the boundary marked points on the boundary components, is also discussed.

Developing and modifying behavioral coding schemes in pediatric psychology: a practical guide.

PubMed

Chorney, Jill MacLaren; McMurtry, C Meghan; Chambers, Christine T; Bakeman, Roger

2015-01-01

To provide a concise and practical guide to the development, modification, and use of behavioral coding schemes for observational data in pediatric psychology. This article provides a review of relevant literature and experience in developing and refining behavioral coding schemes. A step-by-step guide to developing and/or modifying behavioral coding schemes is provided. Major steps include refining a research question, developing or refining the coding manual, piloting and refining the coding manual, and implementing the coding scheme. Major tasks within each step are discussed, and pediatric psychology examples are provided throughout. Behavioral coding can be a complex and time-intensive process, but the approach is invaluable in allowing researchers to address clinically relevant research questions in ways that would not otherwise be possible. © The Author 2014. Published by Oxford University Press on behalf of the Society of Pediatric Psychology. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Variability of Protein Structure Models from Electron Microscopy.

PubMed

Monroe, Lyman; Terashi, Genki; Kihara, Daisuke

2017-04-04

An increasing number of biomolecular structures are solved by electron microscopy (EM). However, the quality of structure models determined from EM maps vary substantially. To understand to what extent structure models are supported by information embedded in EM maps, we used two computational structure refinement methods to examine how much structures can be refined using a dataset of 49 maps with accompanying structure models. The extent of structure modification as well as the disagreement between refinement models produced by the two computational methods scaled inversely with the global and the local map resolutions. A general quantitative estimation of deviations of structures for particular map resolutions are provided. Our results indicate that the observed discrepancy between the deposited map and the refined models is due to the lack of structural information present in EM maps and thus these annotations must be used with caution for further applications. Copyright © 2017 Elsevier Ltd. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Madland, D. G.; Kahler, A. C.

This paper presents a number of refinements to the original Los Alamos model of the prompt fission neutron spectrum and average prompt neutron multiplicity as derived in 1982. The four refinements are due to new measurements of the spectrum and related fission observables many of which were not available in 1982. Here, they are also due to a number of detailed studies and comparisons of the model with previous and present experimental results including not only the differential spectrum, but also integal cross sections measured in the field of the differential spectrum. The four refinements are (a) separate neutron contributionsmore » in binary fission, (b) departure from statistical equilibrium at scission, (c) fission-fragment nuclear level-density models, and (d) center-of-mass anisotropy. With these refinements, for the first time, good agreement has been obtained for both differential and integral measurements using the same Los Alamos model spectrum.« less

Grain Refinement of AZ31 Magnesium Alloy Weldments by AC Pulsing Technique

NASA Astrophysics Data System (ADS)

Kishore Babu, N.; Cross, C. E.

2012-11-01

The current study has investigated the influence of alternating current pulsing on the structure and mechanical properties of AZ31 magnesium alloy gas tungsten arc (GTA) weldments. Autogenous full penetration bead-on-plate GTA welds were made under a variety of conditions including variable polarity (VP), variable polarity mixed (VPM), alternating current (AC), and alternating current pulsing (ACPC). AC pulsing resulted in significant refinement of weld metal when compared with the unpulsed conditions. AC pulsing leads to relatively finer and more equiaxed grain structure in GTA welds. In contrast, VP, VPM, and AC welding resulted in predominantly columnar grain structures. The reason for this grain refinement may be attributed to the periodic variations in temperature gradient and solidification rate associated with pulsing as well as weld pool oscillation observed in the ACPC welds. The observed grain refinement was shown to result in an appreciable increase in fusion zone hardness, tensile strength, and ductility.

Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data.

PubMed

Deutsch, Maxime; Claiser, Nicolas; Pillet, Sébastien; Chumakov, Yurii; Becker, Pierre; Gillet, Jean Michel; Gillon, Béatrice; Lecomte, Claude; Souhassou, Mohamed

2012-11-01

New crystallographic tools were developed to access a more precise description of the spin-dependent electron density of magnetic crystals. The method combines experimental information coming from high-resolution X-ray diffraction (XRD) and polarized neutron diffraction (PND) in a unified model. A new algorithm that allows for a simultaneous refinement of the charge- and spin-density parameters against XRD and PND data is described. The resulting software MOLLYNX is based on the well known Hansen-Coppens multipolar model, and makes it possible to differentiate the electron spins. This algorithm is validated and demonstrated with a molecular crystal formed by a bimetallic chain, MnCu(pba)(H(2)O)(3)·2H(2)O, for which XRD and PND data are available. The joint refinement provides a more detailed description of the spin density than the refinement from PND data alone.

A Burst-Based “Hebbian” Learning Rule at Retinogeniculate Synapses Links Retinal Waves to Activity-Dependent Refinement

PubMed Central

Butts, Daniel A; Kanold, Patrick O; Shatz, Carla J

2007-01-01

Patterned spontaneous activity in the developing retina is necessary to drive synaptic refinement in the lateral geniculate nucleus (LGN). Using perforated patch recordings from neurons in LGN slices during the period of eye segregation, we examine how such burst-based activity can instruct this refinement. Retinogeniculate synapses have a novel learning rule that depends on the latencies between pre- and postsynaptic bursts on the order of one second: coincident bursts produce long-lasting synaptic enhancement, whereas non-overlapping bursts produce mild synaptic weakening. It is consistent with “Hebbian” development thought to exist at this synapse, and we demonstrate computationally that such a rule can robustly use retinal waves to drive eye segregation and retinotopic refinement. Thus, by measuring plasticity induced by natural activity patterns, synaptic learning rules can be linked directly to their larger role in instructing the patterning of neural connectivity. PMID:17341130

Refining Linear Fuzzy Rules by Reinforcement Learning

NASA Technical Reports Server (NTRS)

Berenji, Hamid R.; Khedkar, Pratap S.; Malkani, Anil

1996-01-01

Linear fuzzy rules are increasingly being used in the development of fuzzy logic systems. Radial basis functions have also been used in the antecedents of the rules for clustering in product space which can automatically generate a set of linear fuzzy rules from an input/output data set. Manual methods are usually used in refining these rules. This paper presents a method for refining the parameters of these rules using reinforcement learning which can be applied in domains where supervised input-output data is not available and reinforcements are received only after a long sequence of actions. This is shown for a generalization of radial basis functions. The formation of fuzzy rules from data and their automatic refinement is an important step in closing the gap between the application of reinforcement learning methods in the domains where only some limited input-output data is available.

The PDB_REDO server for macromolecular structure model optimization.

PubMed

Joosten, Robbie P; Long, Fei; Murshudov, Garib N; Perrakis, Anastassis

2014-07-01

The refinement and validation of a crystallographic structure model is the last step before the coordinates and the associated data are submitted to the Protein Data Bank (PDB). The success of the refinement procedure is typically assessed by validating the models against geometrical criteria and the diffraction data, and is an important step in ensuring the quality of the PDB public archive [Read et al. (2011 ▶), Structure, 19, 1395-1412]. The PDB_REDO procedure aims for 'constructive validation', aspiring to consistent and optimal refinement parameterization and pro-active model rebuilding, not only correcting errors but striving for optimal interpretation of the electron density. A web server for PDB_REDO has been implemented, allowing thorough, consistent and fully automated optimization of the refinement procedure in REFMAC and partial model rebuilding. The goal of the web server is to help practicing crystallo-graphers to improve their model prior to submission to the PDB. For this, additional steps were implemented in the PDB_REDO pipeline, both in the refinement procedure, e.g. testing of resolution limits and k-fold cross-validation for small test sets, and as new validation criteria, e.g. the density-fit metrics implemented in EDSTATS and ligand validation as implemented in YASARA. Innovative ways to present the refinement and validation results to the user are also described, which together with auto-generated Coot scripts can guide users to subsequent model inspection and improvement. It is demonstrated that using the server can lead to substantial improvement of structure models before they are submitted to the PDB.

The PDB_REDO server for macromolecular structure model optimization

PubMed Central

Joosten, Robbie P.; Long, Fei; Murshudov, Garib N.; Perrakis, Anastassis

2014-01-01

The refinement and validation of a crystallographic structure model is the last step before the coordinates and the associated data are submitted to the Protein Data Bank (PDB). The success of the refinement procedure is typically assessed by validating the models against geometrical criteria and the diffraction data, and is an important step in ensuring the quality of the PDB public archive [Read et al. (2011 ▶), Structure, 19, 1395–1412]. The PDB_REDO procedure aims for ‘constructive validation’, aspiring to consistent and optimal refinement parameterization and pro-active model rebuilding, not only correcting errors but striving for optimal interpretation of the electron density. A web server for PDB_REDO has been implemented, allowing thorough, consistent and fully automated optimization of the refinement procedure in REFMAC and partial model rebuilding. The goal of the web server is to help practicing crystallo­graphers to improve their model prior to submission to the PDB. For this, additional steps were implemented in the PDB_REDO pipeline, both in the refinement procedure, e.g. testing of resolution limits and k-fold cross-validation for small test sets, and as new validation criteria, e.g. the density-fit metrics implemented in EDSTATS and ligand validation as implemented in YASARA. Innovative ways to present the refinement and validation results to the user are also described, which together with auto-generated Coot scripts can guide users to subsequent model inspection and improvement. It is demonstrated that using the server can lead to substantial improvement of structure models before they are submitted to the PDB. PMID:25075342

pH-zone-refining elution-extrusion countercurrent chromatography: Separation of hydroxyanthraquinones from Cassiae semen.

PubMed

Bu, Zhisi; Lv, Liqiong; Li, Xingnuo; Chu, Chu; Tong, Shengqiang

2017-11-01

Seven hydroxyanthraquinones were successfully separated from the traditional Chinese medicinal herb Cassiae semen by conventional and pH-zone-refining countercurrent chromatography with an environmentally friendly biphasic solvent system, in which elution-extrusion mode was investigated for pH-zone-refining countercurrent chromatography for the first time. A two-phase solvent system composed of n-hexane/ethyl acetate/ethanol/water (5:3:4:4, v/v/v/v) was used for the conventional countercurrent chromatography while the same system with a different volume ratio n-hexane/ethyl acetate/ethanol/water (3:5:2:6, v/v/v/v) was used for pH-zone-refining countercurrent chromatography, in which 20 mmol/L of trifluoroacetic acid was added in the organic phase as a retainer and 15 mmol/L of ammonia was added to the aqueous phase as an eluter. A 400 mg crude sample could be well separated by pH-zone-refining countercurrent chromatography, yielding 53 mg of aurantio-obtusin, 40 mg of chryso-obtusin, 18 mg of obtusin, 24 mg of obtusifolin, 10 mg of emodin, and 105 mg of the mixture of chrysophanol and physcion with a purity of over 95.8, 95.7, 96.9, 93.5, 97.4, 77.1, and 19.8%, as determined by high-performance liquid chromatography. Furthermore, the difference in elution sequence between conventional and pH-zone-refining mode was observed and discussed. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.