Search NASA⌕ Search

SEARCH · Search NASA

Results for “FORCE FIELD”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Validated ligand geometries for macromolecular refinement restraints and molecular-mechanics force fields

In macromolecular structure refinement, the low observation-to-parameter ratio and the lack of high-resolution data are countered by using a priori information in the form of restraints. Having accurate geometries of the chemical entities in the sample is paramount for generating accurate chemical restraints and, therefore, accurate macromolecular structures. In particular, it is desirable to have accurate restraints for known and novel ligand entities. Quantum mechanics (QM) can minimize the energy of a ligand by adjusting its geometry, and these geometries can be used to generate restraints for macromolecular refinement. This article describes a library of approximately 37 000 small molecules extracted from the Chemical Component Dictionary in the Protein Data Bank and minimized by density-functional QM. The library includes restraint files for use in crystallography or cryo-EM refinement, along with files suitable for molecular-dynamics simulation. Because the geometries are validated using the Cambridge Structural Database, the restraints library provides users with both functional restraints and minimized geometries. This work also provides procedures for generating new and accurate restraints.

Amber↗
NASA NTRS1973

Subgrid resolution of flow and force fields.

By means of spline fitting, both while converting a Lagrangian distribution of field sources onto an Eulerian grid, and while interpolating the field from its Eulerian grid to the Lagrangian positions of the responding elements, one achieves effective resolution down to about one-eight of a grid mesh unit. One also avoids discontinuities and noise due to cell boundary crossings.

Buneman, O.↗
NASA NTRS1974

Heat transfer with nucleate boiling of liquids under weak mass force field conditions

The motion is examined of a vapor bubble growing and rising from a flat horizontal heater in the ideal fluid approximation and taking drag into account. Estimates are given of bubble lifetime, bubble radius at detachment, bubble detachment frequency, and time for the bubble to attain a constant rate of rise. The relations obtained for the microcharacteristics of the boiling process are used to determine the coefficients of heat transfer in developed nucleate boiling. A new form of the equations for describing heat transfer in nucleate boiling in dimensionless parameters is proposed.

Kirichenko, Y. A.↗
NASA NTRS1976

A new look at decomposition of turbulence forcing field and the structural response

Measured cross-spectrum of a turbulence field usually shows some decay in the statistical correlation in addition to convection at a characteristic velocity. It is shown that a decaying turbulence can be decomposed into frozen-pattern components thus permitting a simpler way to calculate the structural response. This procedure also provides a relationship whereby the measured input spectra can be incorporated. The theory is applied to an infinite beam which is backed on one side by a fluid filled cavity and is exposed on the other side by the turbulence excitation. The effect of the free stream velocity is also taken into consideration.

Lin, Y. K.↗
NASA NTRS1987

A high-precision ab initio determination of the equilibrium geometry and force field of HOC(+)

The results of an ab initio molecular orbital investigation of the isoformyl cation, HOC(+), shape are reported. The effects of expanding the basis set to near the Hartree-Fock limit and of electron correlation were examined, and the results indicate that near the Hartree-Fock limit the HOC(+) is linear. An analytic potential function is presented, from which the calculated rotational energies are only 0.03 percent different from the experimental values. This represents a nearly two orders of magnitude reduction in error from earlier work.

Defrees, D. J.↗
NASA NTRS1992

An extensive ab initio study of the structures, vibrational spectra, quadratic force fields, and relative energetics of three isomers of Cl2O2

Quantum mechanical computational methods are employed for an ab initio investigation of: (1) the molecular properties of the lowest isomers of the ClO dimer; and (2) predicted molecular and thermochemical properties. Techniques employed include electron correlation and particularly singles and doubles coupled-cluster (CCSD) theory with or without perturbational estimates of the effects of connected triple excitations. The isomers ClOClO and ClClO2 are found to have higher energies than the ClOOCl isomer, and the theoretical vibrational frequencies of the isomers are well correlated with experimental data. Experimental values of the heat of formation for the isomers are also compared with calculations based on an isodesmic reaction with Cl2O, H2O, and HOOH.

Lee, Timothy J.↗
NASA NTRS1995

Accurate ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC

The XCN and XNC (X = F, Cl) isomers have been investigated using the CCSD(T) method in conjunction with correlation consistent basis sets. Equilibrium geometries, harmonic frequencies, anharmonic constants, fundamental frequencies, and heats of formation have been evaluated. Agreement with experiment for the fundamental frequencies is very good, even for nu(sub 2), for CICN, which is subject to a strong Fermi resonance with 2nu(sub 3). It is also shown that a second-order perturbation theory approach to solving the nuclear Schroedinger equation gives results in excellent agreement with essentially exact variational calculations. This is true even for nu(sub 2) of ClCN, provided that near-singular terms are eliminated from the perturbation theory formulas and the appropriate Fermi interaction energy matrix is then diagonalized. A band at 615/cm, tentatively assigned as the Cl-N stretch in ClNC in matrix isolation experiments, is shown not to be due to ClNC. Accurate atomization energies are determined and are used to evaluate accurate heats of formation (3.1 +/- 1.5, 33.2 +/- 1.5, 72.6 +/- 1.5, and 75.9 +/- 1.5 kcal/mol for FCN, ClCN, FNC, and ClNC, respectively). It is expected that the theoretical heats of formation for FCN, FNC, and ClNC are the most accurate available.

Lee, Timothy J.↗