From owner-chemistry@ccl.net Sun Feb 5 09:47:01 2006 From: "nokophala.#,#.aim.com" To: CCL Subject: CCL: Aquous electrochemistry Message-Id: <-30784-060205042901-19989-BH1M2PzKg8z5Tl9WH8yVeQ#,#server.ccl.net> X-Original-From: nokophala#,#aim.com Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Sun, 05 Feb 2006 04:28:53 -0500 MIME-Version: 1.0 Sent to CCL by: nokophala++aim.com Hi There, Is anyone aware of successes in reproducing some of the tabulated redox potentials of electrochemical reactions that ar elisted i standard electrochemical tables, especiall those involving single ions? e.g. Cu --> Cu2+(aq) + 2e-. The key issue that I need coment on here is the selection of appropriate solvation models. I doubt if continuum models would require inclusion of at least the first shell of water molecules, as these are strongly bound. As a starting point I am trying to reproduce the experimental value of the 'reference' reaction 2H+ +2e = H2. Even this appears tricky. Thanks in advance, Noko Phala, Anglo Research ________________________________________________________________________ Check Out the new free AIM(R) Mail -- 2 GB of storage and industry-leading spam and email virus protection. From owner-chemistry@ccl.net Sun Feb 5 13:03:01 2006 From: "Jim Kress ccl_nospam*|*kressworks.com" To: CCL Subject: CCL: Aquous electrochemistry Message-Id: <-30785-060205125416-4413-ElOnE5D8K/L9qiC+bqEByw%server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 5 Feb 2006 12:54:13 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam[a]kressworks.com] Would you please post a summary of the answers you receive? Thanks. Jim > -----Original Message----- > From: nokophala.,.aim.com [mailto:owner-chemistry,ccl.net] > Sent: Sunday, February 05, 2006 10:22 AM > To: Kress, Jim > Subject: CCL: Aquous electrochemistry > > Sent to CCL by: nokophala++aim.com > > Hi There, > Is anyone aware of successes in reproducing some of the > tabulated redox potentials of electrochemical reactions that > ar elisted i standard electrochemical tables, especiall those > involving single ions? e.g. Cu > --> Cu2+(aq) + 2e-. The key issue that I need coment on here is the > selection of appropriate solvation models. I doubt if > continuum models would require inclusion of at least the > first shell of water molecules, as these are strongly bound. > As a starting point I am trying to reproduce the experimental > value of the 'reference' reaction 2H+ +2e = H2. Even this > appears tricky. > > Thanks in advance, > > Noko Phala, Anglo Research > ______________________________________________________________ > __________ > Check Out the new free AIM(R) Mail -- 2 GB of storage and > industry-leading spam and email virus protection. > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, > please change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Sun Feb 5 13:41:01 2006 From: "nokophala%a%aim.com" To: CCL Subject: CCL: Aquous electrochemistry Message-Id: <-30786-060205133805-27616-NLuiA+Zel3MUe7A2w50DTg=server.ccl.net> X-Original-From: nokophala^_^aim.com Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Sun, 05 Feb 2006 13:37:27 -0500 MIME-Version: 1.0 Sent to CCL by: nokophala!A!aim.com I will do that. Noko -----Original Message----- > From: Jim Kress ccl_nospam*|*kressworks.com To: Phala, Noko Sent: Sun, 5 Feb 2006 13:08:33 -0500 Subject: CCL: Aquous electrochemistry Sent to CCL by: "Jim Kress" [ccl_nospam[a]kressworks.com] Would you please post a summary of the answers you receive? Thanks. Jim > -----Original Message----- > From: nokophala. : .aim.com [mailto:owner-chemistry : ccl.net] > Sent: Sunday, February 05, 2006 10:22 AM > To: Kress, Jim > Subject: CCL: Aquous electrochemistry > > Sent to CCL by: nokophala++aim.com > > Hi There, > Is anyone aware of successes in reproducing some of the > tabulated redox potentials of electrochemical reactions that > ar elisted i standard electrochemical tables, especiall those > involving single ions? e.g. Cu > --> Cu2+(aq) + 2e-. The key issue that I need coment on here is the > selection of appropriate solvation models. I doubt if > continuum models would require inclusion of at least the > first shell of water molecules, as these are strongly bound. > As a starting point I am trying to reproduce the experimental > value of the 'reference' reaction 2H+ +2e = H2. Even this > appears tricky. > > Thanks in advance, > > Noko Phala, Anglo Research > ______________________________________________________________ > __________ > Check Out the new free AIM(R) Mail -- 2 GB of storage and > industry-leading spam and email virus protection. > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, > please change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt________________________________________________________________________ Check Out the new free AIM(R) Mail -- 2 GB of storage and industry-leading spam and email virus protection. From owner-chemistry@ccl.net Sun Feb 5 21:42:00 2006 From: "Warren DeLano warren()delsci.com" To: CCL Subject: CCL: Mac Intel Benchmarks Message-Id: <-30787-060205163946-17646-CHX/7O48sygNDgN7PGo5Bg(-)server.ccl.net> X-Original-From: "Warren DeLano" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 5 Feb 2006 13:42:01 -0800 MIME-Version: 1.0 Sent to CCL by: "Warren DeLano" [warren=-=delsci.com] Performance enthusiasts: Having finished the MacPyMOL universal binary (http://delsci.com/pre), I couldn't resist running some benchmarks in order see whether Apple's performance claims hold up with respect to PyMOL. It seems they do: At equal Ghz, the iMac Core Duo provides 170% the graphics performance of the old iMac G5, 141% of the single-threaded CPU performance, and 239% of the multi-threaded rendering performance. Even more impressive is how well this $1,300 all-in-one system performs in comparison to a traditional $5,000 Linux Opteron workstation. The iMac Core Duo provides 30% greater graphics performance than my Quadro FX 3000-equipped dual Opteron and is within 10% in terms of raw PyMOL number crunching power (surface calculation and ray tracing). Wow. So with respect to PyMOL, Intel-based Macs have at least a 2-3X better price/performance ratio over dual-CPU Opteron workstations (at least > from a commercial vendor like Sun). If you don't need 64-bit computing, these new iMacs are a solid choice for molecular visualization with PyMOL. Raw data here: http://delsci.com/bench Machine tested on left: Cheers, Warren -- Warren L. DeLano, Ph.D. Principal Scientist . DeLano Scientific LLC . 400 Oyster Point Blvd., Suite 213 . South San Francisco, CA 94080 USA . Biz:(650)-872-0942 Tech:(650)-872-0834 . Fax:(650)-872-0273 Cell:(650)-346-1154 . mailto:warren^_^delsci.com