Workshop for Integration of Numerical Methods into the Undergraduate Chemistry Curriculum Using the Mathcad Software

物理化学是化学课程中第一门利用数值方法从可测量数据中计算物理和化学兴趣量的课程，这是化学专业毕业生必须完成的任务。由于个人计算机的进步，本科生现在可以使用一系列的软件选择，这些软件可以用来执行远远超出以前可用的计算。常用的最流行的软件包之一是Mathcad。即使这项技术正在开发中，本科教师也在努力在课堂上实施它们。为了帮助本科物理化学教师将数值方法纳入本科课程，我们建议举办一系列为期一周的研讨会，其目标是培养i)流畅地使用Mathcad作为工具，以及ii)在物理化学讲座和实验课程中有用的数学方法的发展和展示。讲习班将于1997-1998年夏季在南阿拉巴马大学举行六天，每年夏季将有18名参加者和3名教员参加。总的行程将包括讲座，动手计算机实验室练习，以及关于物理化学中使用数值方法的小组讨论。研讨会的一个重要特点是参与者将开发一系列模板，每个模板将执行一个与物理化学课程相关的有用的数值技术，并将通过我们的WWW网站向公众开放。讲习班结束后，将通过电子邮件网络成立一个由所有与会者参加的讨论小组。该小组的目的是编写一套模板和练习，可在讲习班之后的一年内出版。在研讨会之后的夏季，以前的研讨会参与者将在秋季ACS会议上讨论他们的工作。本次会议将以“使用Mathcad的物理化学数值方法”为题，并将由该提案的主要研究者之一主持。

Physical Chemistry is the first course in the Chemistry curriculum which utilizes numerical methods to calculate quantities of physical and chemical interest from measurable data, tasks which are required of Chemistry graduates. Due to progress in personal computers, the undergraduate student now has access to a series of software choices which may be used to perform calculations far beyond those previously available. One of the most popular software packages in general use is Mathcad. Even as this technology is being developed, undergraduate faculty are striving to implement them in classes. To aid undergraduate Physical Chemistry faculty in the incorporation of numerical methods into the undergraduate curriculum, we propose to hold a series of week-long workshops whose goals are to produce i) fluency in the use of Mathcad as a tool, and ii) the development and presentation of mathematical methods useful in the Physical Chemistry lecture and laboratory courses. The workshops will be held for six days at the University of South Alabama during the summers of 1997-1998 and will include 18 participants and three instructors each summer. The general itinerary will consist of a combination of lectures, hands-on computer laboratory exercises, and panel discussions concerning the use of numerical methods in Physical Chemistry. One important feature of the workshop will be the development of a series of templates by the participants, each of which will perform a useful numerical technique relevant to the Physical Chemistry course, and will be made accessible to the public through our WWW site. Following the workshop, a discussion group involving all participants will be set up through the e-mail network. The purpose of this group is to prepare a set of templates and exercises which may be published during the year following the workshop. During the summer following the workshop, the former workshop participants will discuss their work at the fall ACS meeting. This session will be entit led "Numerical Methods in Physical Chemistry Using Mathcad", and will be chaired by one of the principal investigators of the proposal.