General information

Organic pollutants such as PCBs and DDTs are pervasive in the modern environment. This workshop to consider this significant environmental problem arose initially from the possibility to employ escience methods to help with running molecular simulation codes to compute the energetics of binding of large molecules to mineral (soil particle) surfaces.

Programme

The programme coordinator is Fred Worrall of the Department of Geological Sciences, University of Durham. Details of the programme are currently being worked out, and we invite contributions from participants (offers of talks should be given in the on-line registration form; see below).

The programme will mostly consist of talks on the first day. Some time on the second day will be given to discussion of the issues raised through the talks.

We anticipate that the science component of the meeting will be concerned with an update on the environmental problem, review of remediation strategies, methods used to compute interactions between organic molecules and mineral surfaces, what is known about the mineral–fluid interface in soils, and experiments that are currently being employed to study organic pollutants in soils.

We anticipate that the escience component of the meeting will consist of the following issues:

• Use grid resources for handling combinatorial computational problems
• Distributed data management tools
• Use of metadata for handling many data sets
• Workflow solutions for combinatorial tasks
• Use of XML, particularly the Chemical Markup Language, to handle data

We anticipate that part of focus of the discussion time will be concerned with how these escience methods can be used to assist in particular problems that participants bring to the workshop.

Location

The main meetings of the workshop, and lunches, will be held in Pavillion A of the Centre for Mathematical Sciences Cambridge (main entrance shown in photograph below).

Details of the location of the meeting, including travel plans, can be obtained here.

Accommodation is being provided in Fitzwilliam College Cambridge; the conference dinner on the evening of 30th June will also be held in Fitzwilliam College.

Follow-on

It is anticipated that the workshop may generate interest in some follow-on activities. We will discuss the sort of follow-on activities that can be arranged, such as visits to NIEeS to demonstrate some of the escience/grid technologies and to provide help with installation and usage.

Registration

There is no registration charge. Accommodation in Fitzwilliam College and meals for UK academic participants will be provided with no charge. Registration is essential and must be done using our on-line form. Please book early to ensure that you are able to obtain a place. In the event of any difficulty in booking, including not receiving an email confirmation within 24 hours, please email the NIEeS office.

Contact and further information

For information about registration, and all other types of queries, please contact the NIEeS office in the first instance.