| LDR | | 00000nam u2200205 4500 |
| 001 | | 000000434948 |
| 005 | | 20200227111432 |
| 008 | | 200131s2019 ||||||||||||||||| ||eng d |
| 020 | |
▼a 9781687979933 |
| 035 | |
▼a (MiAaPQ)AAI22624597 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 247004 |
| 082 | 0 |
▼a 540 |
| 100 | 1 |
▼a Yang, Jing. |
| 245 | 10 |
▼a Computer-aided Design of Nanomaterials: Applications to Assemblies of Shape-persistent Macrocycles and Virus-like Particles. |
| 260 | |
▼a [S.l.]:
▼b Indiana University.,
▼c 2019. |
| 260 | 1 |
▼a Ann Arbor:
▼b ProQuest Dissertations & Theses,
▼c 2019. |
| 300 | |
▼a 225 p. |
| 500 | |
▼a Source: Dissertations Abstracts International, Volume: 81-06, Section: B. |
| 500 | |
▼a Advisor: Ortoleva, Peter J. |
| 502 | 1 |
▼a Thesis (Ph.D.)--Indiana University, 2019. |
| 506 | |
▼a This item must not be sold to any third party vendors. |
| 506 | |
▼a This item must not be added to any third party search indexes. |
| 520 | |
▼a In this work, molecular dynamics (MD) modeling was used to address two critical elements in computer-aided design (CAD) of nanomaterials, i.e., assessing the stability of a molecular construct and delineating the self-assembly pathways. An MD simulation evolves a many-atom system as a function of time, which provides detailed insights into the origins of molecular behavior for cases where experimental methods are not readily applicable. The approach is demonstrated for assemblies of tricarbazolo triazolophane (tricarb) macrocycles and virus-like particles of bacteriophage P22. MD simulations of tricarb macrocycles on graphite initially in a honeycomb structure were performed to explore the impact of chain length, solvent, and temperature. Simulation results are in agreement with experimental observations obtained via scanning tunneling microscopy. Simulations further predict the essential role that alkyl chains play in honeycomb stability. Next, the self-assembly mechanism was delineated for tricarb macrocycles on graphite and assemblies of the protein units of bacteriophage P22. MD simulations of tricarb macrocycles with no solvent show the assembly toward 2D ordered structures is tailored by vdW and electrostatic interactions |
| 590 | |
▼a School code: 0093. |
| 650 | 4 |
▼a Chemistry. |
| 690 | |
▼a 0485 |
| 710 | 20 |
▼a Indiana University.
▼b Chemistry. |
| 773 | 0 |
▼t Dissertations Abstracts International
▼g 81-06B. |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0093 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2019 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T15494063
▼n KERIS
▼z 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
| 980 | |
▼a 202002
▼f 2020 |
| 990 | |
▼a ***1008102 |
| 991 | |
▼a E-BOOK |