Department of Chemistry Faculty Publications
http://hdl.handle.net/1974/14051
20190803T06:20:08Z

Transparent Omniphobic Coating with GlassLike Wear Resistance and PolymerLike Bendability
http://hdl.handle.net/1974/26446
Transparent Omniphobic Coating with GlassLike Wear Resistance and PolymerLike Bendability
Zhang, Kaka; Huang, Shuaishuai; Wang, Jiandong; Liu, Guojun
Transparent omniphobic or antismudge coatings with glasslike wear resistance and polymerlike bendability have many potential applications but there are no reports of such materials. We Report herein a molecular composite possessing these properties. The composite is prepared via the photoinitiated ringopening polymerization of the epoxide rings of glycidyloxypropyl polyhedral silsesquioxane (GPOSS). While the desired hardness is provided by the silica core, the flexibility is imparted by the glycidyloxypropyl network. Oil and water repellency is achieved without adversely affecting the other properties by incorporating a lowsurfacetension liquid lubricant poly(dimethyl siloxane). On the final coating, various organic solvents and water readily and cleanly glide, while complex fluids, such as ink and paint facilely contract. These properties are retained after an initially flat coating sample is rolled into a Ushape 500 times or is abraded with steel wool.
This is the peer reviewed version of the following article: Zhang, K., Huang, S., Wang, J., & Liu, G. (2019). Transparent Omniphobic Coating with Glass‐Like Wear Resistance and Polymer‐Like Bendability. Angewandte Chemie. doi:10.1002/ange.201904210, which has been published in final form at http://dx.doi.org/10.1002/ange.201904210. This article may be used for noncommercial purposes in accordance with Wiley Terms and Conditions for Use of SelfArchived Versions.
20190702T00:00:00Z

17O NMR studies of organic and biological molecules in aqueous solution and in the solid state
http://hdl.handle.net/1974/26374
17O NMR studies of organic and biological molecules in aqueous solution and in the solid state
Wu, Gang
This review describes the latest developments in the field of 17O NMR spectroscopy of organic and biological molecules both in aqueous solution and in the solid state. In the first part of the review, a general theoretical description of the nuclear quadrupole relaxation process in isotropic liquids is presented at a mathematical level suitable for nonspecialists. In addition to the firstorder quadrupole interaction, the theory also includes additional relaxation mechanisms such as the secondorder quadrupole interaction and its cross correlation with shielding anisotropy. This complete theoretical treatment allows one to assess the transverse relaxation rate (thus the line width) of NMR signals from halfinteger quadrupolar nuclei in solution over the entire range of motion. On the basis of this theoretical framework, we discuss general features of quadrupolecentraltransition (QCT) NMR, which is a particularly powerful method of studying biomolecules in the slow motion regime. Then we review recent advances in 17O QCT NMR studies of biological macromolecules in aqueous solution. The second part of the review is concerned with solidstate 17O NMR studies of organic and biological molecules. As a sequel to the previous review on the same subject [G. Wu, Prog. Nucl. Magn. Reson. Spectrosc. 52 (2008) 118–169], the current review provides a complete coverage of the literature published since 2008 in this area.
The final publication is available at Elsevier via http://dx.doi.org/10.1016/j.pnmrs.2019.06.002 ©2019. This manuscript version is made available under the CCBYNCND 4.0 license https://creativecommons.org/licenses/byncnd/4.0/
20191001T00:00:00Z

Using Monomer Vibrational Wavefunctions to Compute Numerically Exact (12D) Rovibrational Levels of Water Dimer
http://hdl.handle.net/1974/26368
Using Monomer Vibrational Wavefunctions to Compute Numerically Exact (12D) Rovibrational Levels of Water Dimer
Wang, XiaoGang; Carrington, Tucker Jr
We compute numerically exact rovibrational levels of water dimer, with 12 vibrational coordinates, on the accurate CCpol8sf ab initio ﬂexible monomer potential energy surface[J. Chem. Phys. 137, 014305 (2012)]. It does not have a sumofproducts or multimode form and therefore quadrature in some form must be used. To do the calculation, it is necessary to use an eﬃcient basis set and to develop computational tools, for evaluating the matrixvector products required to calculate the spectrum, that obviate the need to store the potential on a 12D quadrature grid. The basis functions we use are products of monomer vibrational wavefunctions and standard rigidmonomer basis functions (which involve products of three Wigner functions). Potential matrixvector products are evaluated using the F matrix idea previously used to compute rovibrational levels of 5atom and 6atom molecules. When the coupling between inter and intramonomer coordinates is weak, this crude adiabatic type basis is eﬃcient (only a few monomer vibrational wavefunctions are necessary), although the calculation of matrix elements is straightforward. It is much easier to use than an adiabatic basis. The product structure of the basis is compatible with the product structure of the kinetic energy operator and this facilitates computation of matrixvector products. Compared with the results obtained using a [6+6]D adiabatic approach, we ﬁnd good agreement for the intermolecular levels and larger diﬀerences for the intramolecular water bend levels.
20170101T00:00:00Z

FullDimensional Calculations of Rovibrational Levels of FiveAtom Molecules Using Two Different Strategies: Applications to CH4, CHD3, CH3D and CH3F
http://hdl.handle.net/1974/26367
FullDimensional Calculations of Rovibrational Levels of FiveAtom Molecules Using Two Different Strategies: Applications to CH4, CHD3, CH3D and CH3F
Zhao, Zhiqiang; Chen, Jun; Zhang, Zhaojun; Zhang, Dong H.; Wang, XiaoGang; Carrington, Tucker Jr; Gatti, Fabien
Quantum mechanical calculations of rovibrational energies of CH4, CHD3, CH3D, and CH3F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, conﬁrming the accuracy of the methods. In the ﬁrst approach, for all the molecules, the coordinates are deﬁned using three Radau vectors for the CH3 subsystem and a Jacobi vector between the remaining atom and the centre of mass of CH3. Euler angles specifying the orientation of a frame attached to CH3 with respect to a frame attached to the Jacobi vector are used as vibrational coordinates. A direct product potentialoptimized discrete variable vibrational basis is used to build a Hamiltonian matrix. Rovibrational energies are computed using a restarted Arnoldi eigensolver. In the second approach, the coordinates are the spherical coordinates associated with four Radau vectors or three Radau vectors and a Jacobi vector, the frame is an Eckart frame. Vibrational basis functions are products of contracted stretch and bend functions and eigen values are computed with the Lanczos algorithm. For CH4, CHD3, and CH3D, we report the ﬁrst J > 0 energy levels computed on the WangCarrington (WC) potential energy surface [X. G. Wang and T. Carrington, J. Chem. Phys. 141, 15 (2014)]. For CH3F the PES of Zhao et al. [J. Chem. Phys. 144, 204302 (2016)] was used. All the results are in good agreement with experimental data.
20180101T00:00:00Z