A Cluster for Cyber-Enabled Research and Education in Computational Chemistry

在化学研究仪器和设施：多用户计划(CRIF：MU)的支持下，德克萨斯理工大学化学系将获得一个10.8万亿次浮点的并行计算集群。研究人员将利用这一计算机群研究化学科学中的若干问题，包括：(A)纤维素作为获得生物燃料的有效途径的水解；(B)电化学表面反应的模拟；(C)化学反应的精确量子动力学计算；(D)非绝热性在早期宇宙化学中的作用；(E)质子化多肽离子表面诱导分解的动力学；以及(F)利用相干态模型研究电子非绝热动力学。计算机群将用于该部针对传统上在科学界代表性不足的群体开展的一些持续活动。将开发和自由传播软件。网络基础设施将使其他学校(即新墨西哥东部大学和德克萨斯大学，二叠纪盆地)的研究人员能够使用这种设备。现代计算机基础设施使化学家能够进行一些实验，而不需要使用化学试剂。此外，对照实验，可能会发展出新的、更准确的理论方法。与实验相结合，计算使化学家能够比目前的实验方法更详细地检查发生在复杂化学过程中的分子芭蕾舞。用这笔赠款提供的基础设施将用于教学和培训范围广泛的计算化学年轻科学家--从高中到研究生阶段。

With support from the Chemistry Research Instrumentation and Facilities: Multiuser program (CRIF:MU), the Department of Chemistry at Texas Tech University will acquire a 10.8 TeraFlop, parallel computing cluster. The computing cluster will be used by researchers to study a number of problems in the chemical sciences, including (a) the hydrolysis of cellulose as an efficient route to biofuels; (b) simulations of electrochemical surface reactions; (c) accurate quantum dynamical calculations for chemical reactions; (d) the role of non-adiabaticity in the chemistry of the early universe; (e) dynamics of protonated peptide ion surface-induced decomposition; and (f) studies of electronically non-adiabatic dynamics using a coherent-states model. The computing cluster will be used in a number of ongoing activities carried out by the department targeted to groups which have been traditionally underrepresented in the sciences. Software will be developed and freely-disseminated. Cyberinfrastructure will enable researchers at other schools (i.e. Eastern New Mexico University, and University of Texas, Permian Basin) to use this equipment.Modern computer infrastructure allows chemists to do some experiments , virtually, without the need to use chemical reagents. In addition, checked against experiment, new, more accurate theoretical methods may be developed. In tandem with experiment, computations allow chemists to examine, in detail beyond that of current experimental methods, the molecular ballet that takes place in complicated chemical processes. The infrastructure made available with this grant will be used in teaching and training a broad range of young scientists in computational chemistry -- from high school, all the way through the post-graduate level.