From chemistry-request $#at#$ ccl.net Fri Jan 23 09:05:33 2004 Received: from fikus.jh-inst.cas.cz (fikus.jh-inst.cas.cz [147.231.28.135]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0NE5Ujs028114 for ; Fri, 23 Jan 2004 09:05:31 -0500 Received: from fikus.jh-inst.cas.cz (root ":at:" localhost) by fikus.jh-inst.cas.cz (8.9.3/8.9.3/Debian/GNU) with local id PAA12821 for chemistry)at(ccl.net; Fri, 23 Jan 2004 15:07:01 +0100 Received: from tracy.jh-inst.cas.cz (tracy.jh-inst.cas.cz [147.231.28.129]) by fikus.jh-inst.cas.cz (8.9.3/8.9.3/Debian/GNU) with ESMTP id PAA12769 for ; Fri, 23 Jan 2004 15:06:56 +0100 Received: from TRACY/SpoolDir by tracy.jh-inst.cas.cz (Mercury 1.48); 23 Jan 04 15:07:02 +0200 Received: from SpoolDir by TRACY (Mercury 1.48); 23 Jan 04 15:06:53 +0200 Received: from uochb.cas.cz (147.231.29.220) by tracy.jh-inst.cas.cz (Mercury 1.48) with ESMTP; 23 Jan 04 15:06:44 +0200 Message-ID: <40112A6E.3070002)at(uochb.cas.cz> Date: Fri, 23 Jan 2004 15:06:38 +0100 From: "Mgr. Lubos Vrbka" Reply-To: lubos.vrbka)at(uochb.cas.cz Organization: IOCB User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.5) Gecko/20030916 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry)at(ccl.net Subject: water diffusion constants Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Masca-Timestamp: Fri, 23 Jan 2004 15:07:01 +0100 [fikus.jh-inst.cas.cz] X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL'ers, I'm looking for papers showing theoretically calculated water diffusion constants for low temperatures (up to ~270K) - I'm particularly interested in values for SPC/E water model but also in experimental data and data for other theoretical water models. I've seen the papers of Watanabe et al. (Chem. Phys. 131, 157, 1989) and Berendsen et al. (J. Phys. Chem. 91, 6269, 1987) but they do not contain much of the information I need... Mahoney et al. (J. Chem. Phys. 114, 363, 2001) is good hit, but is concerned mainly in TIP4P waters. Any help is greatly appreciated. Kind regards, Lubos -- ..................................................... Mgr. Lubos Vrbka Center for Complex Molecular Systems and Biomolecules Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Prague, Czech Republic .....................................................