From owner-chemistry@ccl.net Tue Nov 7 11:34:01 2006 From: "Jimmy Lawrence jlawrence\a/slb.com" To: CCL Subject: CCL:G: Question about zeolite adsoption Message-Id: <-32952-061107070745-18019-j8ppfD0XmOM3I47Sop+tSQ**server.ccl.net> X-Original-From: Jimmy Lawrence Content-transfer-encoding: 7BIT Content-type: text/plain; charset=iso-2022-jp Date: Tue, 07 Nov 2006 20:12:33 +0900 MIME-version: 1.0 Sent to CCL by: Jimmy Lawrence [jlawrence^slb.com] Can anyone share their experiences on calculating gas molecules adsoption on zeolites using recent free/ commercial QM/MD softwares ? (such as Gaussian03, Materials Studio, Spartan, etc) I am interested in purchasing software that can give me qualitative interpretation of gas molecules diffusion inside the zeolite cage, can you share your experiences/recommendation ? Btw, personally QMD program looks very interesting, however I have no experiences on using it. It would be helpful if any of you can give advices about this, since being a Linux beginner, I prefer Windows system. Regards, -------------------------------------- Jimmy Lawrence JAPAN --------------------------------------