We present systematic molecular dynamics simulation studies of hydrogen storage in single walled carbon nanotubes of various diameters and chiralities using a recently developed curvature-dependent force field. Our main objective is to address the following fundamental issues: 1. For a given H2 loading and nanotube type, what is the H2 distribution in the nanotube bundle? 2. For a given nanotub...

The Li+-(H2)n n=1-3 complexes are investigated through infrared spectra recorded in the H-H stretch region (3980-4120 cm-1) and through ab initio calculations at the MP2/aug-cc-pVQZ level. The rotationally resolved H-H stretch band of Li+-H2 is centered at 4053.4 cm-1 [a -108 cm-1 shift from the Q1(0) transition of H2]. The spectrum exhibits rotational substructure consistent with the complex p...

An endofulleropyrrolidine, with H2 as a guest, has been reduced to a paramagnetic endofulleride radical anion. The magnetic interaction between the electron delocalized on the fullerene cage and the guest H2 has been probed by pulsed ENDOR. The experimental hyperfine couplings between the electron and the H2 guest were measured, and their values agree very well with DFT calculations. This agree...

A review of the characteristics of hydrogen as an inert gas for use in diving is presented, with special emphasis on the extention of the respiratory limitation in diving by use of this least dense of all gases. Forced vital capacity (FVC), forced expiratory volume in one second (FEVi), forced expiratory volume in two seconds (FEV2). peak expiratory flow rate (PEFR), peak inspiratory flow rate ...

The kinetic mechanism of the unidirectional H2-oxidizing hydrogenase from soybean nodule bacteroids has been investigated with highly purified enzyme. Measurements of the Km for H2 vary from 0.97 to 2.6 microM, and the Km for methylene blue varies from 6 to 17 microM. With H2 and methylene blue as substrates, the initial velocity patterns are intersecting. High levels of methylene blue are inhi...

Thermophilic methanogens are common autotrophs at hydrothermal vents, but their growth constraints and dependence on H2 syntrophy in situ are poorly understood. Between 2012 and 2015, methanogens and H2-producing heterotrophs were detected by growth at 80°C and 55°C at most diffuse (7-40°C) hydrothermal vent sites at Axial Seamount. Microcosm incubations of diffuse hydrothermal fluids at 80°C a...

Acknowledgments I am grateful for the supervision of Dr. Vijaya Ramachandran during my undergraduate research. I have learned from her the fundamentals of theoretical Computer Science and the joy of doing research. Her tireless passion and motivation enlightens my way through many difficult problems. It is my honor to work with Dr. Ganeshkumar Ganapathy and Rezaul Chowdhury, with generous help ...

ii ACKNOWLEDGMENTS I dedicate my work to my parents Mr. Nageswara Rao and Mrs. Vijaya Lakshmi, my brother and sister-in law Mr. Sapta Nag and Mrs. Parimala and my grandparents Mr. Gandhi and Mrs. Sambrajam for their constant support and encouragement throughout my life. I am very grateful to my advisor Dr. A. Srivastava for his guidance, patience and understanding throughout this work. His sugg...

Superimposed epitopes, in which a shorter epitope is embedded within a longer one, can be presented by the same HLA class I molecule. CD8(+) CTL responses against such epitopes and the contribution of this phenomenon to immune control are poorly characterized. In this study, we examined HLA-A*24:02-restricted CTLs specific for the superimposed HIV Nef epitopes RYPLTFGWCF (RF10) and RYPLTFGW (RW...