Johnson Controls Serial Number Nomenclature Of Alkanes
The manual is divided into 12 chapters and 3 appendices, which are brieflysummarized below. After installing Q-Chem, and making necessary adjustmentsto your user account, it is recommended that particular attention be given toChapters. The latter chapter has beenformatted so that advanced users can quickly find the information they require,while supplying new users with a moderate level of important backgroundinformation. This format has been maintained throughout the manual, and everyattempt has been made to guide the user forward and backward to other relevantinformation so that a logical progression through this manual, whilerecommended, is not necessary. Was founded in 1993 andwas based in Pittsburgh, USA for many years,but will relocate to California in 2013.Q-Chem's scientific contributors include leading quantum chemistsaround the world.
The company is governed by the Board of Directorswhich currently consists of Peter Gill (Canberra), Anna Krylov (USC),John Herbert (OSU), and Hilary Pople. Fritz Schaefer (Georgia) is aBoard Member Emeritus.
Martin Head-Gordon is a ScientificAdvisor to the Board.The close coupling between leading university research groups and Q-ChemInc. Ensures that the methods and algorithms available inQ-Chem are state-of-the-art. In order to create this technology, the founders of Q-Chem, Inc. Builtentirely new methodologies from the ground up, using the latest algorithms andmodern programming techniques.
Since 1993, well over 300 person-years have beendevoted to the development of the Q-Chem program. The author list of theprogram shows the full list of contributors to the current version.The current group of developers consist of more than 100 people in 9 countries.A brief history of Q-Chem is given in a recent Software Focus article, 'Q-Chem: An Engine for Innovation'. Quantum chemistry methods have proven invaluable for studying chemical andphysical properties of molecules. The Q-Chem system brings together a varietyof advanced computational methods and tools in an integrated ab initiosoftware package, greatly improving the speed and accuracy of calculationsbeing performed. In addition, Q-Chem will accommodate far large molecularstructures than previously possible and with no loss in accuracy, therebybringing the power of quantum chemistry to critical research projects for whichthis tool was previously unavailable. MemoryQ-Chem, Inc.
Has endeavored to minimize memory requirements and maximize theefficiency of its use. Still, the larger the structure or the higher the levelof theory, the more random access memory (RAM) is needed. Although Q-Chem canbe run with very small memory, we recommend 1 GB as a minimum.
Q-Chem also offersthe ability for user control of important memory intensive aspects of theprogram, an important consideration for non-batch constrained multi-usersystems. In general, the more memory your system has, the larger thecalculation you will be able to perform.
The $rem word MEMTOTAL specifies the limit of the total memory theuser's job can use. The default value is sufficiently large that on mostmachines it will allow Q-Chem to use all the available memory. This valueshould be reduced on machines where this is undesirable (for example if themachine is used by multiple users). The limit for the dynamic memoryallocation is given by ( MEMTOTAL − MEMSTATIC). The amountof MEMSTATIC needed depends on the size of the user's particularjob. Please note that one should not specify an excessively large value forMEMSTATIC, otherwise it will reduce the available memory for dynamicallocation.
Memory settings in CC/EOM/ADCcalculations are described in Section. The use of $remwords will be discussed in the next Chapter. DiskThe Q-Chem executables, shell scripts, auxiliary files, samples anddocumentation require between 360 to 400 MB of disk space, depending on theplatform. The default Q-Chem output, which is printed to the designatedoutput file, is usually only a few KBs. This will be exceeded, of course, indifficult geometry optimizations, and in cases where users invoke non-defaultprint options. In order to maximize the capabilities of your copy of Q-Chem,additional disk space is required for scratch files created during execution,and these are automatically deleted on normal termination of a job. The amount ofdisk space required for scratch files depends critically on the type of job,the size of the molecule and the basis set chosen.
Q-Chem uses direct methods for Hartree-Fock and density functional theorycalculations, which do not require large amount of scratch disk space.Wavefunction-based correlation methods, such as MP2 and coupled-cluster theoryrequire substantial amounts of temporary (scratch) disk storage, and the fasterthe access speeds, the better these jobs will perform. With the low cost ofdisk drives, it is feasible to have between 100 and 1000 Gb of scratch spaceavailable as a dedicated file system for these large temporary job files. Themore you have available, the larger the jobs that will be feasible and in thecase of some jobs, like MP2, the jobs will also run faster as two-electronintegrals are computed less often. QCDefines the location of the Q-Chem directory structure. Theqchem.install shell script determines thisautomatically.QCAUXDefines the location of the auxiliary information required byQ-Chem, which includes the license required to run Q-Chem.If not explicitly set by the user, this defaults to$QC/qcaux.QCSCRATCHDefines the directory in which Q-Chem will store temporaryfiles.
Q-Chem will usually remove these files on successfulcompletion of the job, but they can be saved, if so wished.Therefore, $QCSCRATCH should not reside in a directory thatwill be automatically removed at the end of a job, if the filesare to be kept for further calculations. Note that many of these files can be very large, and it should beensured that the volume that contains this directory hassufficient disk space available. The $QCSCRATCH directoryshould be periodically checked for scratch files remaining fromabnormally terminated jobs. $QCSCRATCH defaults to theworking directory if not explicitly set. Please see sectionfor details on saving temporary files andconsult your systems administrator.QCLOCALSCROn certain platforms, such as Linux clusters, it is sometimespreferable to write the temporary files to a disk local to thenode.
$QCLOCALSCR specifies this directory. The temporaryfiles will be copied to $QCSCRATCH at the end of the job,unless the job is terminated abnormally. In such cases Q-Chemwill attempt to remove the files in $QCLOCALSCR, but maynot be able to due to access restrictions. Please specify thisvariable only if required.
Details of the requirements for the Q-Chem input file are discussed in detailin this manual. In reviewing the $rem variables and their defaults, usersmay identify some variable defaults that they find too limiting or variableswhich they find repeatedly need to be set within their input files to make themost of Q-Chem's features. Rather than having to remember to place suchvariables into the Q-Chem input file, users are able to set long-termdefaults which are read each time the user runs a Q-Chem job.
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Alkane Nomenclature Worksheet
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This is done byplacing these defaults into the file.qchemrc stored in the users homedirectory. Additionally, system administrators can override Q-Chem defaultswith an additional preferences file in the $QC/config directoryachieving a hierarchy of input as illustrated above.
Note:If the outfile already exists in the working directory, it will beoverwritten.The use of the savename command line variable allows the saving of a fewkey scratch files between runs, and is necessary when instructing Q-Chem toread information from previous jobs. If the savename argument is notgiven, Q-Chem deletes all temporary scratch files at the end of a run. Thesaved files are in $QCSCRATCH/savename/, and include files with thecurrent molecular geometry, the current molecular orbitals and density matrixand the current force constants (if available). The -save option inconjunction with savename means that all temporary files are saved,rather than just the few essential files described above. Normally this is notrequired. When $QCLOCALSCR has been specified, the temporary fileswill be stored there and copied to $QCSCRATCH/savename/ at the end ofnormal termination.
The invention provides processes and materials for the efficient and cost- effective functionalization of alkanes, such as methane from natural gas, to provide esters, alcohols, and other compounds. The method can be used to produce liquid fuels such as methanol from a natural gas methane-containing feedstock.
The soft oxidizing electrophile, a compound of a main group, post- transitional element such as Tl, Pb, Bi, and I, that reacts to activate the alkane C- H bond can be regenerated using inexpensive regenerants such as hydrogen peroxide, oxygen, halogens, nitric acid, etc. Main group compounds useful for carrying out this reaction includes haloacetate salts of metals having a pair of available oxidation states, such as Tl, Pb, Bi, and I. The inventors herein believe that a unifying feature of many of the MXn electrophiles useful in carrying out this reaction, such as Tl, Pb, and Bi species, is their isoelectronic configuration in the alkane -reactive oxidation state; the electrons having the configuation Xe4f145d10, with an empty 6s orbital. However, the iodine reagents have a different electronic configuration. OXIDATION OF ALKANES TO ALCOHOLSCROSS-REFERENCE TO RELATED APPLICATIONSThis application claims the benefit of priority of U.S. Provisional applications serial numbers 61/768,715, filed February 25, 2013; 61/862,715, filed August 6, 2013; 61/862,723, filed August 6, 2013; and 61/862,731, filed August 6, 2013, which applications are incorporated by reference herein in their entireties.STATEMENT OF GOVERNMENT SUPPORTThis invention was made with government support under GQ 10044- 133945 awarded by the U.S.
Johnson Controls Serial Number Nomenclature Of Alkanes 2
Department of Energy. The government has certain rights in the invention.BACKGROUNDNatural gas (NG) is becoming an increasingly abundant resource in the US and around the world. 1 While NG is used for heating it would be ideal to upgrade this resource to chemicals and liquid fuels.
This could augment or potentially replace petroleum as the feedstock for chemicals and fuels. Natural gas is also abundantly available in remote locations where transportation to centers of use is not economically viable. In these cases it would be desirable to have an inexpensive process to convert the natural gas to a more easily transported form such as a liquid. However, the existing high-temperature, indirect processes based on the conversion of natural gas to syngas (CO/H 2) followed by conversion of the syngas to chemicals and liquid fuels are too energy and capital intensive to economically compete with products from petroleum.
Current processes for the conversion of natural gas to fuels and chemicals require high-temperature (800°C) to generate synthesis gas or olefins. These processes are very capital and energy intensive and are only economical at very large scales. Therefore, there is a need for economical and environmentally benign processes for production of lower alcohols and other oxygenates from natural gas alkanes.
It is generally considered that a direct, lower temperature ( Tl(III) » Hg(II). This is interesting since it suggest that Hg n does not react in CF 3C0 2H because the electrophilicity is too low rather than too high. This is a very important observation since it suggests that other inexpensive, abundant post transition metal cations could be designed for the activation and functionalization of alkanes in non-superacidic media.
Given the low toxicity and common use of bismuth, iodine, antimony, etc., the design of homogeneous system based on these cations is particularly attractive.A.