The generalized active space concept in multiconfigurational self-consistent field methods.
Ma, Dongxia; Li Manni, Giovanni; Gagliardi, Laura
2011-07-28
A multiconfigurational self-consistent field method based on the concept of generalized active space (GAS) is presented. GAS wave functions are obtained by defining an arbitrary number of active spaces with arbitrary occupation constraints. By a suitable choice of the GAS spaces, numerous ineffective configurations present in a large complete active space (CAS) can be removed, while keeping the important ones in the CI space. As a consequence, the GAS self-consistent field approach retains the accuracy of the CAS self-consistent field (CASSCF) ansatz and, at the same time, can deal with larger active spaces, which would be unaffordable at the CASSCF level. Test calculations on the Gd atom, Gd(2) molecule, and oxoMn(salen) complex are presented. They show that GAS wave functions achieve the same accuracy as CAS wave functions on systems that would be prohibitive at the CAS level. PMID:21806111
Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.
Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura
2016-07-12
A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion. PMID:27276688
A complete active space self-consistent field study of the photochemistry of nitrosamine
Pelaez, Daniel; Arenas, Juan F.; Otero, Juan C.; Soto, Juan
2006-10-28
Photodissociation mechanisms of nitrosamine (NH{sub 2}NO) have been studied at the complete active space self-consistent field level of theory in conjunction with atomic-natural-orbital-type basis sets. In addition, the energies of all the critical points and the potential energy curves connecting them have been recomputed with the multiconfigurational second-order perturbation method. Ground state minimum of nitrosamine has a C{sub 1} nonplanar structure with the hydrogen atoms of the amino moiety out of the plane defined by the N-N-O bonds. Electronic transitions to the three lowest states are allowed by selection rules: (i) S{sub 0}{yields}S{sub 3} (7.41 eV) has an oscillator strength of f=0.0006 and it is assigned as an (np{sub O}){sup 0}{yields}({pi}{sub NO}*){sup 2} transition, (ii) S{sub 0}{yields}S{sub 2} (5.86 eV) has an oscillator strength of f=0.14 and it is assigned as an np{sub N}{yields}{pi}{sub NO}* transition, and (iii) S{sub 0}{yields}S{sub 1} (2.98 eV) has an oscillator strength of f=0.002 and it is assigned as an np{sub O}{yields}{pi}{sub NO}* transition. It is found that N-N bond cleavage is the most likely process in all the photochemical relevant states, namely, S{sub 1} (1 {sup 1}A{sup ''}), S{sub 2} (2 {sup 1}A{sup '}), and T{sub 1} (1 {sup 3}A{sup ''}). While S{sub 1} and T{sub 1} yield exclusively homolytic dissociation: NH{sub 2}NO{yields}NH{sub 2} (1 {sup 2}B{sub 1})+NO(X {sup 2}{pi}), on S{sub 2} the latter process constitutes the major path, but two additional minor channels are also available: adiabatic homolytic dissociation: NH{sub 2}NO{yields}NH{sub 2} (1 {sup 2}A{sub 1})+NO(X {sup 2}{pi}), and adiabatic oxygen extrusion: NH{sub 2}NO{yields}NH{sub 2}N (1 {sup 3}A{sub 1})+O({sup 3}P). The excited species NH{sub 2} (1 {sup 2}A{sub 1}) experiences a subsequent ultrafast decay to the ground state, the final products in all cases the fragments being in their lowest electronic state. We have not found a unimolecular mechanism connecting
Hohenstein, Edward G.; Luehr, Nathan; Ufimtsev, Ivan S.; Martínez, Todd J.
2015-06-14
Despite its importance, state-of-the-art algorithms for performing complete active space self-consistent field (CASSCF) computations have lagged far behind those for single reference methods. We develop an algorithm for the CASSCF orbital optimization that uses sparsity in the atomic orbital (AO) basis set to increase the applicability of CASSCF. Our implementation of this algorithm uses graphical processing units (GPUs) and has allowed us to perform CASSCF computations on molecular systems containing more than one thousand atoms. Additionally, we have implemented analytic gradients of the CASSCF energy; the gradients also benefit from GPU acceleration as well as sparsity in the AO basis.
Glover, W. J.
2014-11-07
State averaged complete active space self-consistent field (SA-CASSCF) is a workhorse for determining the excited-state electronic structure of molecules, particularly for states with multireference character; however, the method suffers from known issues that have prevented its wider adoption. One issue is the presence of discontinuities in potential energy surfaces when a state that is not included in the state averaging crosses with one that is. In this communication I introduce a new dynamical weight with spline (DWS) scheme that mimics SA-CASSCF while removing energy discontinuities due to unweighted state crossings. In addition, analytical gradients for DWS-CASSCF (and other dynamically weighted schemes) are derived for the first time, enabling energy-conserving excited-state ab initio molecular dynamics in instances where SA-CASSCF fails.
NASA Astrophysics Data System (ADS)
Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland
2015-07-01
An efficient implementation of the state-averaged complete active space self-consistent field (SA-CASSCF) gradients employing density fitting (DF) is presented. The DF allows a reduction both in scaling and prefactors of the different steps involved. The performance of the algorithm is demonstrated on a set of molecules ranging up to an iron-Heme b complex which with its 79 atoms and 811 basis functions is to our knowledge the largest SA-CASSCF gradient computed. For smaller systems where the conventional code could still be used as a reference, both the linear response calculation and the gradient formation showed a clear timing reduction and the overall cost of a geometry optimization is typically reduced by more than one order of magnitude while the accuracy loss is negligible.
Bates, Jefferson E.; Shiozaki, Toru
2015-01-28
We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin–orbit and other relativistic effects self-consistently. Orbitals are optimized using a trust-region quasi-Newton method with Hessian updates so that energies are minimized with respect to rotations among electronic orbitals and maximized with respect to rotations between electronic and positronic orbitals. Utilizing density fitting and parallel computation, we demonstrate that Dirac–Coulomb CASSCF calculations can be routinely performed on systems with 100 atoms and a few heavy-elements. The convergence behavior and wall times for octachloridodirhenate(III) and a tungsten methylidene complex are presented. In addition, the excitation energies of octachloridodirhenate(III) are reported using a state-averaged variant.
Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland
2015-07-28
An efficient implementation of the state-averaged complete active space self-consistent field (SA-CASSCF) gradients employing density fitting (DF) is presented. The DF allows a reduction both in scaling and prefactors of the different steps involved. The performance of the algorithm is demonstrated on a set of molecules ranging up to an iron-Heme b complex which with its 79 atoms and 811 basis functions is to our knowledge the largest SA-CASSCF gradient computed. For smaller systems where the conventional code could still be used as a reference, both the linear response calculation and the gradient formation showed a clear timing reduction and the overall cost of a geometry optimization is typically reduced by more than one order of magnitude while the accuracy loss is negligible.
Fosso-Tande, Jacob; Nguyen, Truong-Son; Gidofalvi, Gergely; DePrince, A Eugene
2016-05-10
A large-scale implementation of the complete active space self-consistent field (CASSCF) method is presented. The active space is described using the variational two-electron reduced-density-matrix (v2RDM) approach, and the algorithm is applicable to much larger active spaces than can be treated using configuration-interaction-driven methods. Density fitting or Cholesky decomposition approximations to the electron repulsion integral tensor allow for the simultaneous optimization of large numbers of external orbitals. We have tested the implementation by evaluating singlet-triplet energy gaps in the linear polyacene series and two dinitrene biradical compounds. For the acene series, we report computations that involve active spaces consisting of as many as 50 electrons in 50 orbitals and the simultaneous optimization of 1892 orbitals. For the dinitrene compounds, we find that the singlet-triplet gaps obtained from v2RDM-driven CASSCF with partial three-electron N-representability conditions agree with those obtained from configuration-interaction-driven approaches to within one-third of 1 kcal mol(-1). When enforcing only the two-electron N-representability conditions, v2RDM-driven CASSCF yields less accurate singlet-triplet energy gaps in these systems, but the quality of the results is still far superior to those obtained from standard single-reference approaches. PMID:27065086
Miyagi, Haruhide; Bojer Madsen, Lars
2014-04-28
The time-dependent restricted-active-space self-consistent-field singles (TD-RASSCF-S) method is presented for investigating TD many-electron dynamics in atoms and molecules. Adopting the SCF notion from the muticonfigurational TD Hartree-Fock (MCTDHF) method and the RAS scheme (single-orbital excitation concept) from the TD configuration-interaction singles (TDCIS) method, the TD-RASSCF-S method can be regarded as a hybrid of them. We prove that, for closed-shell N{sub e}-electron systems, the TD-RASSCF-S wave function can be fully converged using only N{sub e}/2 + 1 ⩽ M ⩽ N{sub e} spatial orbitals. Importantly, based on the TD variational principle, the converged TD-RASSCF-S wave function with M = N{sub e} is more accurate than the TDCIS wave function. The accuracy of the TD-RASSCF-S approach over the TDCIS is illustrated by the calculation of high-order harmonic generation spectra for one-dimensional models of atomic helium, beryllium, and carbon in an intense laser pulse. The electronic dynamics during the process is investigated by analyzing the behavior of electron density and orbitals. The TD-RASSCF-S method is accurate, numerically tractable, and applicable for large systems beyond the capability of the MCTDHF method.
NASA Astrophysics Data System (ADS)
Sato, Takeshi; Ishikawa, Kenichi L.
2015-02-01
The time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple-active-space model is proposed (TD-ORMAS) for multielectron dynamics in intense laser fields. Extending the previously proposed time-dependent complete-active-space self-consistent-field method [TD-CASSCF; Phys. Rev. A 88, 023402 (2013), 10.1103/PhysRevA.88.023402], which divides the occupied orbitals into core and active orbitals, the TD-ORMAS method further subdivides the active orbitals into an arbitrary number of subgroups and poses the occupation restriction by giving the minimum and maximum number of electrons distributed in each subgroup. This enables highly flexible construction of the configuration-interaction (CI) space, allowing a large-active-space simulation of dynamics, e.g., the core excitation or ionization. The equations of motion for both CI coefficients and spatial orbitals are derived based on the time-dependent variational principle, and an efficient algorithm is proposed to solve for the orbital time derivatives. In-depth descriptions of the computational implementation are given in a readily programmable manner. The numerical application to the one-dimensional lithium hydride cluster models demonstrates that the high flexibility of the TD-ORMAS framework allows for the cost-effective simulations of multielectron dynamics by exploiting systematic series of approximations to the TD-CASSCF method.
NASA Astrophysics Data System (ADS)
Sato, Takeshi; Ishikawa, Kenichi L.; Březinová, Iva; Lackner, Fabian; Nagele, Stefan; Burgdörfer, Joachim
2016-08-01
We present a numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A 88, 023402 (2013), 10.1103/PhysRevA.88.023402] for atoms driven by a strong linearly polarized laser pulse. The present implementation treats the problem in its full dimensionality and introduces a gauge-invariant frozen-core approximation, an efficient evaluation of the Coulomb mean field scaling linearly with the number of basis functions, and a split-operator method specifically designed for stable propagation of stiff spatial derivative operators. We apply this method to high-harmonic generation in helium, beryllium, and neon and explore the role of electron correlations.
NASA Astrophysics Data System (ADS)
Li, Junfeng; Rinkevicius, Zilvinas; Cao, Zexing
2014-07-01
Time-dependent density-functional theory (TD-DFT) and complete active space multiconfiguration self-consistent field (CASSCF) calculations have been used to determine equilibrium structures and vibrational frequencies of the ground state and several singlet low-lying excited states of coumarin. Vertical and adiabatic transition energies of S1, S2, and S3 have been estimated by TD-B3LYP and CASSCF/PT2. Calculations predict that the dipole-allowed S1 and S3 states have a character of 1(ππ*), while the dipole-forbidden 1(nπ*) state is responsible for S2. The vibronic absorption and emission spectra of coumarin have been simulated by TD-B3LYP and CASSCF calculations within the Franck-Condon approximation, respectively. The simulated vibronic spectra show good agreement with the experimental observations available, which allow us to reasonably interpret vibronic features in the S0→S1 and S0→S3 absorption and the S0←S1 emission spectra. Based on the calculated results, activity, intensity, and density of the vibronic transitions and their contribution to the experimental spectrum profile have been discussed.
Li, Junfeng; Rinkevicius, Zilvinas; Cao, Zexing
2014-07-01
Time-dependent density-functional theory (TD-DFT) and complete active space multiconfiguration self-consistent field (CASSCF) calculations have been used to determine equilibrium structures and vibrational frequencies of the ground state and several singlet low-lying excited states of coumarin. Vertical and adiabatic transition energies of S1, S2, and S3 have been estimated by TD-B3LYP and CASSCF/PT2. Calculations predict that the dipole-allowed S1 and S3 states have a character of (1)(ππ*), while the dipole-forbidden (1)(nπ*) state is responsible for S2. The vibronic absorption and emission spectra of coumarin have been simulated by TD-B3LYP and CASSCF calculations within the Franck-Condon approximation, respectively. The simulated vibronic spectra show good agreement with the experimental observations available, which allow us to reasonably interpret vibronic features in the S0→S1 and S0→S3 absorption and the S0←S1 emission spectra. Based on the calculated results, activity, intensity, and density of the vibronic transitions and their contribution to the experimental spectrum profile have been discussed. PMID:25005288
Petersson, George A; Malick, David K; Frisch, Michael J; Braunstein, Matthew
2006-07-28
Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N(2) with the sequence of n-tuple-zeta augmented polarized (nZaP) basis sets (n=2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e(-),8orb)-CISD/3ZaP calculations gives the R(e), omega(e), omega(e)X(e), T(e), and D(e) for these eight states with rms errors of 0.0006 Angstrom, 4.43 cm(-1), 0.35 cm(-1), 0.063 eV, and 0.018 eV, respectively. PMID:16942134
Ouyang, Bing Xue, Jia-Dan Zheng, Xuming E-mail: zxm@zstu.edu.cn; Fang, Wei-Hai E-mail: fangwh@dnu.edu.cn
2014-05-21
The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S{sub 2}(A′), S{sub 6}(A′), and S{sub 7}(A′) excited states were studied by using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The UV absorption bands of PITC were assigned. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared measurements, the density-functional theory computations, and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohexane, acetonitrile, and methanol solvents were, respectively, obtained at 299.1, 282.4, 266.0, 252.7, 228.7, 217.8, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PITC. The results indicated that the structural dynamics in the S{sub 2}(A′), S{sub 6}(A′), and S{sub 7}(A′) excited states were very different. The conical intersection point CI(S{sub 2}/S{sub 1}) were predicted to play important role in the low-lying excited state decay dynamics. Two major decay channels were predicted for PITC upon excitation to the S{sub 2}(A′) state: the radiative S{sub 2,min} → S{sub 0} transition and the nonradiative S{sub 2} → S{sub 1} internal conversion via CI(S{sub 2}/S{sub 1}). The differences in the decay dynamics between methyl isothiocyanate and PITC in the first light absorbing excited state were discussed. The role of the intersystem crossing point ISC(S{sub 1}/T{sub 1}) in the excited state decay dynamics of PITC is evaluated.
Delcey, Mickaël G.; Freitag, Leon; González, Leticia; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland
2014-05-07
We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S{sub 0} and 0.11 Å for T{sub 1}, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.
Delcey, Mickaël G; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; González, Leticia
2014-05-01
We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S0 and 0.11 Å for T1, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry. PMID:24811621
NASA Astrophysics Data System (ADS)
Delcey, Mickaël G.; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; González, Leticia
2014-05-01
We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S0 and 0.11 Å for T1, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.
Snyder, James W; Hohenstein, Edward G; Luehr, Nathan; Martínez, Todd J
2015-10-21
We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10(2)) atoms. PMID:26493897
Snyder, James W.; Hohenstein, Edward G.; Luehr, Nathan; Martínez, Todd J.
2015-10-21
We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10{sup 2}) atoms.
Fdez Galván, Ignacio; Delcey, Mickaël G; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland
2016-08-01
Analytical state-average complete-active-space self-consistent field derivative (nonadiabatic) coupling vectors are implemented. Existing formulations are modified such that the implementation is compatible with Cholesky-based density fitting of two-electron integrals, which results in efficient calculations especially with large basis sets. Using analytical nonadiabatic coupling vectors, the optimization of conical intersections is implemented within the projected constrained optimization method. The standard description and characterization of conical intersections is reviewed and clarified, and a practical and unambiguous system for their classification and interpretation is put forward. These new tools are subsequently tested and benchmarked for 19 different conical intersections. The accuracy of the derivative coupling vectors is validated, and the information that can be drawn from the proposed characterization is discussed, demonstrating its usefulness. PMID:27327873
NASA Astrophysics Data System (ADS)
Kim, Inkoo; Lee, Yoon Sup
2014-10-01
We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.
Olsen, Seth
2015-01-28
This paper reviews basic results from a theory of the a priori classical probabilities (weights) in state-averaged complete active space self-consistent field (SA-CASSCF) models. It addresses how the classical probabilities limit the invariance of the self-consistency condition to transformations of the complete active space configuration interaction (CAS-CI) problem. Such transformations are of interest for choosing representations of the SA-CASSCF solution that are diabatic with respect to some interaction. I achieve the known result that a SA-CASSCF can be self-consistently transformed only within degenerate subspaces of the CAS-CI ensemble density matrix. For uniformly distributed (“microcanonical”) SA-CASSCF ensembles, self-consistency is invariant to any unitary CAS-CI transformation that acts locally on the ensemble support. Most SA-CASSCF applications in current literature are microcanonical. A problem with microcanonical SA-CASSCF models for problems with “more diabatic than adiabatic” states is described. The problem is that not all diabatic energies and couplings are self-consistently resolvable. A canonical-ensemble SA-CASSCF strategy is proposed to solve the problem. For canonical-ensemble SA-CASSCF, the equilibrated ensemble is a Boltzmann density matrix parametrized by its own CAS-CI Hamiltonian and a Lagrange multiplier acting as an inverse “temperature,” unrelated to the physical temperature. Like the convergence criterion for microcanonical-ensemble SA-CASSCF, the equilibration condition for canonical-ensemble SA-CASSCF is invariant to transformations that act locally on the ensemble CAS-CI density matrix. The advantage of a canonical-ensemble description is that more adiabatic states can be included in the support of the ensemble without running into convergence problems. The constraint on the dimensionality of the problem is relieved by the introduction of an energy constraint. The method is illustrated with a complete active space
Morphology diagrams for A2B copolymer melts: real-space self-consistent field theory
Kumar, Rajeev; Sides, Scott; Mays, Jimmy; Li, Yige; Sumpter, Bobby G
2012-01-01
Morphology diagrams for A2B copolymer melts are constructed using real-space self-consistent field theory (SCFT). In particular, the effect of architectural asymmetry on the morphology diagram is studied. It is shown that asymmetry in the lengths of A arms in the A2B copolymer melts aids in the microphase separation. As a result, the disorder-order transition boundaries for the A2B copolymer melts are shown to shift downward in terms of N, and N being the Flory s chi parameter and the total number of the Kuhn segments,respectively, in comparison with the A2B copolymers containing symmetric A arms. Furthermore, perforated lamellar (PL) and a micelle-like (M) microphase segregated morphologies are found to compete with the classical morphologies namely, lamellar, cylinders, spheres and gyroid. The PL morphology is found to be stable for A2B copolymers containing asymmetric A arms and M is found to be metastable for the parameter range explored in this work.
Self-Consistent-Field Calculation on Lithium Hydride for Undergraduates.
ERIC Educational Resources Information Center
Rioux, Frank; Harriss, Donald K.
1980-01-01
Describes a self-consistent-field-linear combination of atomic orbitals-molecular orbital calculation on the valence electrons of lithium hydride using the method of Roothaan. This description is intended for undergraduate physics students.
The multi-configuration self-consistent field method within a polarizable embedded framework
NASA Astrophysics Data System (ADS)
Hedegârd, Erik Donovan; List, Nanna H.; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob
2013-07-01
We present a detailed derivation of Multi-Configuration Self-Consistent Field (MCSCF) optimization and linear response equations within the polarizable embedding scheme: PE-MCSCF. The MCSCF model enables a proper description of multiconfigurational effects in reaction paths, spin systems, excited states, and other properties which cannot be described adequately with current implementations of polarizable embedding in density functional or coupled cluster theories. In the PE-MCSCF scheme the environment surrounding the central quantum mechanical system is represented by distributed multipole moments and anisotropic dipole-dipole polarizabilities. The PE-MCSCF model has been implemented in DALTON. As a preliminary application, the low lying valence states of acetone and uracil in water has been calculated using Complete Active Space Self-Consistent Field (CASSCF) wave functions. The dynamics of the water environment have been simulated using a series of snapshots generated from classical Molecular Dynamics. The calculated shifts from gas-phase to water display between good and excellent correlation with experiment and previous calculations. As an illustration of another area of potential applications we present calculations of electronic transitions in the transition metal complex, [Fe(NO)(CN)5]2 - in a micro-solvated environment. This system is highly multiconfigurational and the influence of solvation is significant.
Using Self Consistent Field Theory on Polymeric Mixtures
NASA Astrophysics Data System (ADS)
von Konigslow, Kier; Park, Chul; Thompson, Russell
The ability to predict the solubility of a particular solvent in a polymer fluid is essential to the production of polymer foams. For the past 40 years, the primary model employed to this end has been an expansion of Flory-Huggins lattice fluid theory developed by Sanchez and Lacombe (S-L theory). S-L theory, while useful in the uniform limit, is limited to homogeneous systems. Self-Consistent Field Theory (SCFT), which has long been in use in polymer physics, is a mean-field theory capable of modeling the equilibrium behaviour of both homogeneous and inhomogeneous systems. We are investigating whether SCFT, applied to polymer-solvent mixtures, is in agreement with SL-theory in the homogeneous limit. Should this prove successful, we hope to use SCFT to model more general mixtures, including inhomogeneous nanocellular polymer foam systems.
Communication: A difference density picture for the self-consistent field ansatz
NASA Astrophysics Data System (ADS)
Parrish, Robert M.; Liu, Fang; Martínez, Todd J.
2016-04-01
We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.
Unifying Self-Consistent Field Theory for Weak Polyelectrolytes
NASA Astrophysics Data System (ADS)
Witte, Kevin; Won, You-Yeon
2008-03-01
A self-consistent field (SCF) theory for weak polyelectrolytes has been derived from a grand canonical partition function. The formalism accounts for the location and mixing of the charged and uncharged polymer species, treating the local (spatially dependent) charge fraction as a field variable with which to minimize the total free energy. This method of the derivation gives the resulting equations, especially those governing the local charge fraction, that are identical to the results obtained by Szleifer and coworkers (J. Polym. Sci. B Polym. Phys., 2006) who built upon the mean-field ``annealed'' free energy expression proposed by Raphael and Joanny (Europhys. Lett., 1990). However, we show that these results are further identical to the ``two-state'' model of Borukhov, Andelman and Orland (Eur. Phys. J. B, 1998), namely, the potential field due to the polymer charges with which the chains interact and the local charge fraction are shown to be exactly equal. This annealed model is derived by averaging the partition function with regard to the monomer charges. The charged and uncharged states are weighted by their probabilities which is, in our notation, the bulk charge fraction and one minus the bulk charge fraction, respectively. The utility of this theory is demonstrated by comparing its predictions against various experimental results from bulk potentiometric measurements and also from polyelectrolyte brush compression studies.
First principles molecular dynamics without self-consistent field optimization
Souvatzis, Petros; Niklasson, Anders M. N.
2014-01-28
We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations.
A new mixed self-consistent field procedure
NASA Astrophysics Data System (ADS)
Alvarez-Ibarra, A.; Köster, A. M.
2015-10-01
A new approach for the calculation of three-centre electronic repulsion integrals (ERIs) is developed, implemented and benchmarked in the framework of auxiliary density functional theory (ADFT). The so-called mixed self-consistent field (mixed SCF) divides the computationally costly ERIs in two sets: far-field and near-field. Far-field ERIs are calculated using the newly developed double asymptotic expansion as in the direct SCF scheme. Near-field ERIs are calculated only once prior to the SCF procedure and stored in memory, as in the conventional SCF scheme. Hence the name, mixed SCF. The implementation is particularly powerful when used in parallel architectures, since all RAM available are used for near-field ERI storage. In addition, the efficient distribution algorithm performs minimal intercommunication operations between processors, avoiding a potential bottleneck. One-, two- and three-dimensional systems are used for benchmarking, showing substantial time reduction in the ERI calculation for all of them. A Born-Oppenheimer molecular dynamics calculation for the Na+55 cluster is also shown in order to demonstrate the speed-up for small systems achievable with the mixed SCF. Dedicated to Sourav Pal on the occasion of his 60th birthday.
Size-extensive vibrational self-consistent field method
NASA Astrophysics Data System (ADS)
Keçeli, Murat; Hirata, So
2011-10-01
The vibrational self-consistent field (VSCF) method is a mean-field approach to solve the vibrational Schrödinger equation and serves as a basis of vibrational perturbation and coupled-cluster methods. Together they account for anharmonic effects on vibrational transition frequencies and vibrationally averaged properties. This article reports the definition, programmable equations, and corresponding initial implementation of a diagrammatically size-extensive modification of VSCF, from which numerous terms with nonphysical size dependence in the original VSCF equations have been eliminated. When combined with a quartic force field (QFF), this compact and strictly size-extensive VSCF (XVSCF) method requires only quartic force constants of the partial ^4 V / partial Q_i^2 partial Q_j^2 type, where V is the electronic energy and Qi is the ith normal coordinate. Consequently, the cost of a XVSCF calculation with a QFF increases only quadratically with the number of modes, while that of a VSCF calculation grows quartically. The effective (mean-field) potential of XVSCF felt by each mode is shown to be harmonic, making the XVSCF equations subject to a self-consistent analytical solution without matrix diagonalization or a basis-set expansion, which are necessary in VSCF. Even when the same set of force constants is used, XVSCF is nearly three orders of magnitude faster than VSCF implemented similarly. Yet, the results of XVSCF and VSCF are shown to approach each other as the molecular size is increased, implicating the inclusion of unnecessary, nonphysical terms in VSCF. The diagrams of the XVSCF energy expression and their evaluation rules are also proposed, underscoring their connected structures.
Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media
Ma, Manman Xu, Zhenli
2014-12-28
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.
ERIC Educational Resources Information Center
Bolemon, Jay S.; Etzold, David J.
1974-01-01
Discusses the use of a small computer to solve self-consistent field problems of one-dimensional systems of two or more interacting particles in an elementary quantum mechanics course. Indicates that the calculation can serve as a useful introduction to the iterative technique. (CC)
Statistical dynamics of classical systems: A self-consistent field approach
Grzetic, Douglas J. Wickham, Robert A.; Shi, An-Chang
2014-06-28
We develop a self-consistent field theory for particle dynamics by extremizing the functional integral representation of a microscopic Langevin equation with respect to the collective fields. Although our approach is general, here we formulate it in the context of polymer dynamics to highlight satisfying formal analogies with equilibrium self-consistent field theory. An exact treatment of the dynamics of a single chain in a mean force field emerges naturally via a functional Smoluchowski equation, while the time-dependent monomer density and mean force field are determined self-consistently. As a simple initial demonstration of the theory, leaving an application to polymer dynamics for future work, we examine the dynamics of trapped interacting Brownian particles. For binary particle mixtures, we observe the kinetics of phase separation.
Self-Consistent Field Approach for Cross-Linked Copolymer Materials
NASA Astrophysics Data System (ADS)
Schmid, Friederike
2013-07-01
A generalized self-consistent field approach for polymer networks with a fixed topology is developed. It is shown that the theory reproduces the localization of cross-links, which is characteristic for gels. The theory is then used to study the order-disorder transition in regular networks of end-linked diblock copolymers. Compared to diblock copolymer melts, the transition is shifted towards lower values of the incompatibility parameter χ (the Flory- Huggins parameter). Moreover, the transition becomes strongly first order already at the mean-field level. If stress is applied, the transition is further shifted and finally vanishes in a critical point.
Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations.
Bjorgaard, J A; Kuzmenko, V; Velizhanin, K A; Tretiak, S
2015-01-28
We implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations. PMID:25637965
Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations
Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; Tretiak, S.
2015-01-22
In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.
Orlando, Roberto Erba, Alessandro; Dovesi, Roberto; De La Pierre, Marco; Zicovich-Wilson, Claudio M.
2014-09-14
Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.
NASA Astrophysics Data System (ADS)
Orlando, Roberto; De La Pierre, Marco; Zicovich-Wilson, Claudio M.; Erba, Alessandro; Dovesi, Roberto
2014-09-01
Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.
NASA Astrophysics Data System (ADS)
Ginzburg, Valeriy
2011-03-01
Today, dispersed nanoparticles play important role in various applications (toughened plastics, healthcare, personal care, etc.) Mesoscale simulations and theory are important in understanding what governs the morphology of nanoparticles under various conditions. In particular, for nanoparticle/block copolymer mixtures, two popular simulation methods are Self-Consistent Field/Density Functional Theory (SCF-DFT) (Thompson, Ginzburg, Matsen, and Balazs, Science 292, 2469 [2001]), and Hybrid Self-Consistent Field Theory (HSCFT) (Sides et al., Phys Rev Lett 96, 250601 [2006]). The two methods are shown to be very similar in their assumptions and end-results; the choice of the method to be used can depend on the specific problem. Here, we use modified HSCFT to explicitly account for the complicated role of short-chain ligands grafted onto nanoparticles to promote dispersion. In particular, we discuss the phase diagrams of such ``hairy'' nanoparticles in diblock copolymers as function of diblock composition, nanoparticle volume fraction, and ligand length. Depending on the particle size and ligand coverage, particles could segregate into favorable domain, stay close to the interface, or phase-separate from the block copolymer altogether. We also consider the dispersion of ``hairy'' nanoparticles in a homopolymer and analyze the morphologies of particle clusters as function of ligand length. The results could have interesting implications for the design of new nanocomposite materials.
Application of self-consistent field theory to self-assembled bilayer membranes
NASA Astrophysics Data System (ADS)
Zhang, Ping-Wen; Shi, An-Chang
2015-12-01
Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their mechanical properties such as surface tension, bending moduli, and line tension. Understanding how the molecular properties of the amphiphiles determine the structure and mechanics of the self-assembled bilayers requires a molecularly detailed theoretical framework. The self-consistent field theory provides such a theoretical framework, which is capable of accurately predicting the mechanical parameters of self-assembled bilayer membranes. In this mini review we summarize the formulation of the self-consistent field theory, as exemplified by a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents, and its application to the study of self-assembled bilayer membranes. Project supported by the National Natural Science Foundation of China (Grant Nos. 11421101 and 21274005) and the Natural Sciences and Engineering Research Council (NSERC) of Canada.
Dynamic Self-Consistent Field Theory of Inhomogeneous Complex Fluids Under Shear
NASA Astrophysics Data System (ADS)
Mihajlovic, Maja; Lo, Tak Shing; Shnidman, Yitzhak
2003-03-01
Understanding and predicting the interplay between morphology and rheology of sheared, inhomogeneous, complex fluids is of great importance. Yet modeling of such phenomena is in its infancy. We have developed a novel dynamic self-consistent field (DSCF) theory that makes possible detailed computational study of such phenomena. Our DSCF theory couples the time evolution of chain conformation statistics with probabilistic transport equations for volume fractions and momenta, based on local conservation laws formulated on a segmental scale. To generate chain conformation statistics, we are using a modification of the lattice random walk formalism of Scheutjens and Fleer. Their static SCF theory is limited to equilibrium systems, since probability distributions are obtained by free energy minimization, assuming isotropic Gaussian chain conformations. In contrast, our DSCF approach accounts for explicit time evolution of the segmental and (anisotropic) stepping probabilities used for generating chain conformations. We will present highlights of DSCF studies of a variety of inhomogenous fluids containing homopolymers, block copolymers and nanoparticles.
Phase diagram of rod-coil diblock copolymer melts by self-consistent field theory
NASA Astrophysics Data System (ADS)
Yan, Dadong; Tang, Jiuzhou; Jiang, Ying; Zhang, Xinghua; Chen, Jeff
A unified phase diagram is presented for rod-coil diblock copolymer melts in the isotropic phase regime as a function of the asymmetric parameter. The study is based on free-energy calculation, which incorporates three-dimensional spatial variations of the volume fraction with angular dependence. The wormlike-chain model is used in a self-consistent field treatment. Body-centered cubic, A15, hexagonal, gyroid, and lamellar structures where the rod segments are packed inside the convex rod-coil interface are found stable. As the conformational asymmetric parameter increases, the A15 phase region expands and the gyroid phase region reduces. The stability of the structures is analyzed by concepts such as packing frustration, spinodal limit, and interfacial curvature.
Self-consistent-field studies of core-level shifts in ionic crystals: LiF
Broughton, J.Q.; Bagus, P.S.
1984-10-15
Restricted-Hartree-Fock, self-consistent-field calculations have been performed for the ground and ionic states of clusters of lithium and fluorine atoms. These clusters are appropriately charged to represent an Li/sup +/F/sup -/ ionic crystal and point charges are used to represent the Madelung field due to ions not explicitly included in the cluster. Factors giving rise to core- and valence-level binding-energy shifts have been examined and separated into compressional, relaxational, and effective Madelung contributions. Many tests of ionicity are shown to be well satisfied, although this is often caused by fortuitous cancellations. Extra-ionic relaxation energies on both the cation and anion are shown to be small, and shakeup probabilities are calculated.
Self-consistent field theory based molecular dynamics with linear system-size scaling
Richters, Dorothee; Kühne, Thomas D.
2014-04-07
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.
Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function
Hu, Xiangqian; Yang, Weitao
2010-01-01
Based on Pulay’s direct inversion iterative subspace (DIIS) approach, we present a method to accelerate self-consistent field (SCF) convergence. In this method, the quadratic augmented Roothaan–Hall (ARH) energy function, proposed recently by Høst and co-workers [J. Chem. Phys. 129, 124106 (2008)], is used as the object of minimization for obtaining the linear coefficients of Fock matrices within DIIS. This differs from the traditional DIIS of Pulay, which uses an object function derived from the commutator of the density and Fock matrices. Our results show that the present algorithm, abbreviated ADIIS, is more robust and efficient than the energy-DIIS (EDIIS) approach. In particular, several examples demonstrate that the combination of ADIIS and DIIS (“ADIIS+DIIS”) is highly reliable and efficient in accelerating SCF convergence. PMID:20136307
Phase Behavior of SIS'O Tetrablock Terpolymers: A Self-consistent Field Theory Study
NASA Astrophysics Data System (ADS)
Arora, Akash; Morse, David C.; Bates, Frank S.; Dorfman, Kevin D.
Block copolymers with three or more blocks show richer phase behavior than diblock copolymers. In this work, we use self-consistent field theory (SCFT) to study the phase behavior of ABA' C type tetrablock terpolymers. In particular, we are motivated by experimental studies on poly(styrene- b-isoprene- b-styrene- b-ethylene oxide) (SIS'O) that report interesting phases such as core-shell spheres and cylinders, the Frank-Kasper σ phase, and the dodecagonal quasicrystalline morphology. We compare SCFT predictions to experimental results for SIS'O copolymers using values of the Flory-Huggins interaction parameters that are estimated from analysis of literature data on related systems.
NASA Astrophysics Data System (ADS)
Tretiak, Sergei; Isborn, Christine M.; Niklasson, Anders M. N.; Challacombe, Matt
2009-02-01
Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigenvalue equations in the molecular orbital-free framework. Semiempirical Hamiltonian models are used to numerically benchmark algorithms for the computation of excited states of realistic molecular systems (conjugated polymers and carbon nanotubes). Convergence behavior and stability are tested with respect to a numerical noise imposed to simulate linear scaling conditions. The results single out the most suitable procedures for linear scaling large-scale time-dependent perturbation theory calculations of electronic excitations.
Tretiak, Sergei
2008-01-01
Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigenvalue equations in the molecular orbital-free framework. Semiempirical Hamiltonian models are used to numerically benchmark algorithms for the computation of excited states of realistic molecular systems (conjugated polymers and carbon nanotubes). Convergence behavior and stability are tested with respect to a numerical noise imposed to simulate linear scaling conditions. The results single out the most suitable procedures for linear scaling large-scale time-dependent perturbation theory calculations of electronic excitations.
Self-consistent field theory of polymer-ionic molecule complexation.
Nakamura, Issei; Shi, An-Chang
2010-05-21
A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C(i) ((a))(kDelta)(=0 or 1), whose average determines the number of adsorbed molecules, n(BI). Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for n(BI) are obtained, depending on the equilibrium constant of single-ion binding. Spinodal lines calculated from the mean-field free energy exhibit closed-loop regions where the homogeneous phase becomes unstable. This phase instability is driven by the excluded-volume interaction due to the single occupancy of ion-binding sites on the polymers. Moreover, sol-gel transitions are examined using a critical degree of conversion. A gel phase is induced when the concentration of adsorbates is increased. At a higher concentration of the adsorbates, however, a re-entrance from a gel phase into a sol phase arises from the correlation between unoccupied and occupied ion-binding sites. The theory is applied to a model system, poly(vinyl alcohol) and borate ion in aqueous solution with sodium chloride. Good agreement between theory and experiment is obtained. PMID:20499947
Spherical brushes within spherical cavities: a self-consistent field and Monte Carlo study.
Cerdà, Juan J; Sintes, Tomás; Toral, Raúl
2009-10-01
We present an extensive numerical study on the behavior of spherical brushes confined into a spherical cavity. Self-consistent field (SCF) and off-lattice Monte Carlo (MC) techniques are used in order to determine the monomer and end-chain density profiles and the cavity pressure as a function of the brush properties. A comparison of the results obtained via SCF, MC, and the Flory theory for polymer solutions reveals SCF calculations to be a valuable alternative to MC simulations in the case of free and softly compressed brushes, while the Flory's theory accounts remarkably well for the pressure in the strongly compressed regime. In the range of high compressions, we have found the cavity pressure P to follow a scale relationship with the monomer volume fraction v, P approximately v(alpha). SCF calculations give alpha=2.15+/-0.05, whereas MC simulations lead to alpha=2.73+/-0.04. The underestimation of alpha by the SCF method is explained in terms of the inappropriate account of the monomer density correlations when a mean field approach is used. PMID:19814569
A New Self-Consistent Field Model of Polymer/Nanoparticle Mixture
Chen, Kang; Li, Hui-shu; Zhang, Bo-kai; Li, Jian; Tian, Wen-de
2016-01-01
Field-theoretical method is efficient in predicting assembling structures of polymeric systems. However, it’s challenging to generalize this method to study the polymer/nanoparticle mixture due to its multi-scale nature. Here, we develop a new field-based model which unifies the nanoparticle description with the polymer field within the self-consistent field theory. Instead of being “ensemble-averaged” continuous distribution, the particle density in the final morphology can represent individual particles located at preferred positions. The discreteness of particle density allows our model to properly address the polymer-particle interface and the excluded-volume interaction. We use this model to study the simplest system of nanoparticles immersed in the dense homopolymer solution. The flexibility of tuning the interfacial details allows our model to capture the rich phenomena such as bridging aggregation and depletion attraction. Insights are obtained on the enthalpic and/or entropic origin of the structural variation due to the competition between depletion and interfacial interaction. This approach is readily extendable to the study of more complex polymer-based nanocomposites or biology-related systems, such as dendrimer/drug encapsulation and membrane/particle assembly. PMID:26829174
Structure and Phase Behavior of Tapered Diblock Copolymers from Self-Consistent Field Theory
NASA Astrophysics Data System (ADS)
Brown, Jonathan R.; Sides, Scott W.; Hall, Lisa M.
2014-03-01
Tapered block copolymers are like AB diblock copolymers with a ``tapered block'' inserted between the A and B endblocks. This tapered block sequence is random with its average composition changing linearly from pure A to pure B (or B to A for inverse-tapered systems). Depending on the fraction of A monomers and the quantity χN , the blocks microphase separate to form various ordered morphologies. Increasing N (such as to improve mechanical properties) simultaneously affects the microphase separated state. Tapering adds another adjustable parameter, taper length, that can be used to control the microphase separated state. We map the phase diagrams of model tapered and inverse tapered polymers using self-consistent field theory (SCFT). The ordered phases shift to higher χN for tapered systems, and the shift increases as the taper length increases. Inverse tapers shift the phase diagram to even higher χN . Direct tapered systems' phase diagrams are like those of diblocks, but with a larger gyroid region. For large inverse tapered systems, the polymer appears like an ABAB tetrablock, and it folds across the interface or bridges between domains. In this case some of the ordered structures show reversed A and B domains where the majority phase is relatively impure.
Doubly self-consistent field theory of grafted polymers under simple shear in steady state
Suo, Tongchuan; Whitmore, Mark D.
2014-03-21
We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkman equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.
A New Self-Consistent Field Model of Polymer/Nanoparticle Mixture
NASA Astrophysics Data System (ADS)
Chen, Kang; Li, Hui-Shu; Zhang, Bo-Kai; Li, Jian; Tian, Wen-De
2016-02-01
Field-theoretical method is efficient in predicting assembling structures of polymeric systems. However, it’s challenging to generalize this method to study the polymer/nanoparticle mixture due to its multi-scale nature. Here, we develop a new field-based model which unifies the nanoparticle description with the polymer field within the self-consistent field theory. Instead of being “ensemble-averaged” continuous distribution, the particle density in the final morphology can represent individual particles located at preferred positions. The discreteness of particle density allows our model to properly address the polymer-particle interface and the excluded-volume interaction. We use this model to study the simplest system of nanoparticles immersed in the dense homopolymer solution. The flexibility of tuning the interfacial details allows our model to capture the rich phenomena such as bridging aggregation and depletion attraction. Insights are obtained on the enthalpic and/or entropic origin of the structural variation due to the competition between depletion and interfacial interaction. This approach is readily extendable to the study of more complex polymer-based nanocomposites or biology-related systems, such as dendrimer/drug encapsulation and membrane/particle assembly.
A self-consistent field study of a hydrocarbon droplet at the air-water interface.
Hilz, Emilia; Leermakers, Frans A M; Vermeer, Arnoldus W P
2012-04-14
A molecularly detailed self-consistent field (SCF) approach is applied to describe a sessile hydrocarbon droplet placed at the air-water interface. Predictions of the contact angle for macroscopic droplets follow from using Neumann's equation, wherein the macroscopic interfacial tensions are computed from one-gradient calculations for flat interfaces. A two-gradient cylindrical coordinate system with mirror-like boundary conditions is used to analyse the three dimensional shape of the nano-scale oil droplet at the air-water interface. These small droplets have a finite value of the Laplace pressure and concomitant line tension. It has been calculated that the oil-water and oil-vapour interfacial tensions are curvature dependent and increase slightly with increasing interfacial curvature. In contrast, the line tension tends to decrease with curvature. In all cases there is only a weak influence of the line tension on the droplet shape. We therefore argue that the nano-scale droplets, which are described in the SCF approach, are representative for macroscopic droplets and that the method can be used to efficiently generate accurate information on the spreading of oil droplets at the air-water interface in molecularly more complex situations. As an example, non-ionic surfactants have been included in the system to illustrate how a molecularly more complex situation will change the wetting properties of the sessile drop. This short forecast is aimed to outline and to stress the potential of the method. PMID:22395192
Atomic self-consistent-field program by the basis set expansion method: Columbus version
NASA Astrophysics Data System (ADS)
Pitzer, Russell M.
2005-08-01
A revised and extended (Columbus) version of the Chicago atomic self-consistent-field (Hartree-Fock) program of 1963 is described. Its principal present use is in developing Gaussian basis sets for molecular calculations. Complete memory allocation (using Fortran 90) has been added as well as improved integral formulas and efficient and simple programming features. Energy-expression coefficients have been added sufficient to treat the ground states of all atoms to the extent that Russell-Saunders (LS) coupling applies. Excited states with large angular-momentum orbitals can be treated. Relativistic effects can be included to the extent possible with relativistic effective core potentials. A review of earlier work is included. Program summaryProgram title: atmscf Catalogue identifier: ADVR Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVR Program available from: CPC Program Library, Queen's University of Belfast, N. Ireland Programming language: Fortran 90 Computer: Sun, SGI, PC Operating system: Solaris, Irix, Linux RAM: 10 Mbytes No. of lines in distributed program, including test data, etc.: 2113 No. of bytes in distributed program, including test data, etc.: 15 379 Distribution format: tar.gz Nature of problem: Energies and wave functions, at the Hartree-Fock level Solution method: Expansions in Gaussian or Slater functions. Iterative minimization of the total energy. Optimization of exponential parameters. Used frequently for developing Gaussian basis sets for molecular use Running time: Typical 30 s per calculation
Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections
NASA Astrophysics Data System (ADS)
Hermes, Matthew R.; Keçeli, Murat; Hirata, So
2012-06-01
In the size-extensive vibrational self-consistent field (XVSCF) method introduced earlier [M. Keçeli and S. Hirata, J. Chem. Phys. 135, 134108 (2011)], 10.1063/1.3644895, only a small subset of even-order force constants that can form connected diagrams were used to compute extensive total energies and intensive transition frequencies. The mean-field potentials of XVSCF formed with these force constants have been shown to be effectively harmonic, making basis functions, quadrature, or matrix diagonalization in the conventional VSCF method unnecessary. We introduce two size-consistent VSCF methods, XVSCF(n) and XVSCF[n], for vibrationally averaged geometries in addition to energies and frequencies including anharmonic effects caused by up to the nth-order force constants. The methods are based on our observations that a small number of odd-order force constants of certain types can form open, connected diagrams isomorphic to the diagram of the mean-field potential gradients and that these nonzero gradients shift the potential minima by intensive amounts, which are interpreted as anharmonic geometry corrections. XVSCF(n) evaluates these mean-field gradients and force constants at the equilibrium geometry and estimates this shift accurately, but approximately, neglecting the coupling between these two quantities. XVSCF[n] solves the coupled equations for geometry corrections and frequencies with an iterative algorithm, giving results that should be identical to those of VSCF when applied to an infinite system. We present the diagrammatic and algebraic definitions, algorithms, and initial implementations as well as numerical results of these two methods. The results show that XVSCF(n) and XVSCF[n] reproduce the vibrationally averaged geometries of VSCF for naphthalene and anthracene in their ground and excited vibrational states accurately at fractions of the computational cost.
Samanta, Kousik; Yeager, Danny L.
2015-01-22
Resonances are temporarily bound states which lie in the continuum part of the Hamiltonian. If the electronic coordinates of the Hamiltonian are scaled (“dilated”) by a complex parameter, η = αe{sup iθ} (α, θ real), then its complex eigenvalues represent the scattering states (resonant and non-resonant) while the eigenvalues corresponding to the bound states and the ionization and the excitation thresholds remain real and unmodified. These make the study of these transient species amenable to the bound state methods. We developed a quadratically convergent multiconfigurational self-consistent field method (MCSCF), a well-established bound-state technique, combined with a dilated Hamiltonian to investigate resonances. This is made possible by the adoption of a second quantization algebra suitable for a set of “complex conjugate biorthonormal” spin orbitals and a modified step-length constraining algorithm to control the walk on the complex energy hypersurface while searching for the stationary point using a multidimensional Newton-Raphson scheme. We present our computational results for the {sup 2}PBe{sup −} shape resonances using two different computationally efficient methods that utilize complex scaled MCSCF (i.e., CMCSCF). These two methods are to straightforwardly use CMCSCF energy differences and to obtain energy differences using an approximation to the complex multiconfigurational electron propagator. It is found that, differing from previous computational studies by others, there are actually two {sup 2}PBe{sup −} shape resonances very close in energy. In addition, N{sub 2} resonances are examined using one of these methods.
Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling
NASA Astrophysics Data System (ADS)
Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.
2014-02-01
To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus kc and bar{k} and the preferred monolayer curvature J_0^m, and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of kc and the area compression modulus kA are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for bar{k} and J_0^m can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both bar{k} and J_0^m change sign with relevant parameter changes. Although typically bar{k}<0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J_0^m ≫ 0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes
Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling
Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.
2014-02-14
To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus k{sub c} and k{sup ¯} and the preferred monolayer curvature J{sub 0}{sup m}, and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of k{sub c} and the area compression modulus k{sub A} are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k{sup ¯} and J{sub 0}{sup m} can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k{sup ¯} and J{sub 0}{sup m} change sign with relevant parameter changes. Although typically k{sup ¯}<0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J{sub 0}{sup m}≫0, especially at low ionic
Kuz'min, V.L.; Rusanov, A.I.
1988-05-01
An analysis was made of the simplest statistical-mechanical lattice model for describing phase equilibria in three-component systems in the self-consistent field approximation. The range of parameters was defined for the possible appearance of a point or region of hydrophilic-lipophilic balance (HLB) on the phase diagram. That either a point or a region of HLB may exist was an indication that the phenomena occurs widely. Analysis of such a simple model was established as a necessary step in passing on to more complex models.
NASA Technical Reports Server (NTRS)
Curtiss, L. A.; Langhoff, S. R.; Carney, G. D.
1979-01-01
The constant and linear terms in a Taylor series expansion of the dipole moment function of the ground state of ozone are calculated with Cartesian Gaussian basis sets ranging in quality from minimal to double zeta plus polarization. Results are presented at both the self-consistent field and configuration-interaction levels. Although the algebraic signs of the linear dipole moment derivatives are all established to be positive, the absolute magnitudes of these quantities, as well as the infrared intensities calculated from them, vary considerably with the level of theory.
Zhang, Bo; Ye, Xianggui; Edwards, Brian J.
2013-12-28
A combination of self-consistent field theory and density functional theory was used to examine the stable, 3-dimensional equilibrium morphologies formed by diblock copolymers with a tethered nanoparticle attached either between the two blocks or at the end of one of the blocks. Both neutral and interacting particles were examined, with and without favorable/unfavorable energetic potentials between the particles and the block segments. The phase diagrams of the various systems were constructed, allowing the identification of three types of ordered mesophases composed of lamellae, hexagonally packed cylinders, and spheroids. In particular, we examined the conditions under which the mesophases could be generated wherein the tethered particles were primarily located within the interface between the two blocks of the copolymer. Key factors influencing these properties were determined to be the particle position along the diblock chain, the interaction potentials of the blocks and particles, the block copolymer composition, and molecular weight of the copolymer.
NASA Astrophysics Data System (ADS)
Zhang, Bo; Ye, Xianggui; Edwards, Brian J.
2013-12-01
A combination of self-consistent field theory and density functional theory was used to examine the stable, 3-dimensional equilibrium morphologies formed by diblock copolymers with a tethered nanoparticle attached either between the two blocks or at the end of one of the blocks. Both neutral and interacting particles were examined, with and without favorable/unfavorable energetic potentials between the particles and the block segments. The phase diagrams of the various systems were constructed, allowing the identification of three types of ordered mesophases composed of lamellae, hexagonally packed cylinders, and spheroids. In particular, we examined the conditions under which the mesophases could be generated wherein the tethered particles were primarily located within the interface between the two blocks of the copolymer. Key factors influencing these properties were determined to be the particle position along the diblock chain, the interaction potentials of the blocks and particles, the block copolymer composition, and molecular weight of the copolymer.
NASA Astrophysics Data System (ADS)
Chervanyov, A. I.; Heinrich, G.
2012-08-01
By applying the Edwards self-consistent field theory, we calculate the polymer density and free energy excesses caused by the presence of nanocolloids in the excluded volume polymer system. Using the obtained results, we have calculated the depletion potential U as a function of the separation between colloids, colloid radius, polymer volume fraction, and polymer gyration radius. Upon analyzing the obtained results against the known exact asymptotic small-separation limit and scaling relations, we propose an approximate expression for U that builds upon our exact result. This expression is shown to give excellent agreement with Monte Carlo simulations. Reliability of the derived analytical expression for the depletion potential and its relation to the previous theoretical and simulation work are thoroughly discussed.
NASA Astrophysics Data System (ADS)
Boresch, Stefan; Steinhauser, Othmar
1999-11-01
The dielectric self-consistent field method, a novel tool to study solvated systems based on continuum electrostatics, is introduced. It permits the qualitative and even semiquantitative calculation of orientational correlation functions, i.e., it gives insights into the orientational structure of a solute-solvent system. Further, modified Coulomb potentials and periodic boundary conditions can easily be integrated. One possible application is rapid, yet detailed methodological studies of the effects resulting from the various modified electrostatic interactions that are used regularly in computer simulations with explicit solvent molecules. As an example, we report the distance dependent Kirkwood g-factor and ion-dipole correlation functions of a solvated glycine zwitterion obtained with a simple cutoff, a shifted potential, two reaction field techniques, and Ewald summation. For the reaction fields and Ewald summation, conducting and adjusted dielectric boundary conditions are compared.
Lin, Lin; Yang, Chao
2013-10-28
We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point map satisfied by the total potential. They can be viewed as preconditioners for a fixed point iteration. We point out different requirements for constructing preconditioners for insulating and metallic systems respectively, and discuss how to construct preconditioners to keep the convergence rate of the fixed point iteration independent of the size of the atomistic system. We propose a new preconditioner that can treat insulating and metallic system in a unified way. The new preconditioner, which we call an elliptic preconditioner, is constructed by solving an elliptic partial differential equation. The elliptic preconditioner is shown to be more effective in accelerating the convergence of a fixed point iteration than the existing approaches for large inhomogeneous systems at low temperature.
NASA Astrophysics Data System (ADS)
Reilly, Michael; Ginzburg, Valeriy; Smith, Mark D.
2013-03-01
In this presentation, we describe multi-scale modeling method combining PROLITH lithography simulation with Self-Consistent Field Theory (SCFT) computation of the block copolymer Directed Self-Assembly (DSA). Within this method, we utilize PROLITH to predict the shape of a lithographic feature as function of process conditions. The results of that calculation are then used as input into SCFT simulation to predict the distribution of the matrix and etchable blocks of the DSA polymers (such as PS-b-PDMS or PS-b- PMMA) inside that feature. This method is applied to simple cases (e.g., rectangular trench and cylindrical contact hole), and the self-assembly of various polymers is investigated as a function of their compositions. The new tool could therefore be applied to rapidly design and screen lithographic process conditions together with polymers used to shrink or rectify the features within the DSA technology.
Ab initio self-consistent field study of the vibrational spectra for NO sub 3 geometric isomers
Morris, V.R.; Hall, J.H. Jr. Georgia Institute of Technology, Atlanta ); Bhatia, S.C. Spelman College, Atlanta, GA )
1990-09-20
Ab initio self-consistent field results at the UHF/6-31G* and UHF-DZP levels for harmonic vibrational frequencies of symmetric NO{sub 3} with C{sub 2v}, C{sub s}, and D{sub 3h} symmetry; cis and trans forms of OONO are reported. At both levels of calculations (6-31G* and DZP), the theoretical vibrational frequencies for C{sub 2v} sym-NO{sub 3} are in agreement with the recent experimental results. Their calculations for cis and trans isomers of OONO show large deviations from the only observed vibrational frequency (1,838 cm{sup {minus}1}) for trans OONO. The trans isomer of OONO is predicted to be more stable than the cis isomer by approximately 2 kcal/mol and in each case, the ground state for OONO is predicted to be {sup 2}A{double prime}.
Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.
2015-08-06
This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performingmore » microcanonical excited state molecular dynamics with p-nitroaniline.« less
NASA Astrophysics Data System (ADS)
Ginzburg, Valeriy; van Dyk, Antony; Chatterjee, Tirtha; Wang, Shihu; Larson, Ronald
2015-03-01
Hydrophobic Ethoxylated Urethane (HEUR) polymers are widely used as rheology modifiers (thickeners) in waterborne latex paints. Recently, it has been shown that the thickening effect of HEURs in paints is largely determined by their adsorption onto latex surfaces, this adsorption being a function of polymer structure, latex surface chemistry, and total available latex surface. Here, we describe the application of Self-Consistent Field Theory (SCFT) to calculate adsorption isotherms of several model HEURs onto ideal hydrophobic latex surfaces. Unlike earlier SCFT studies of adsorption, we explicitly take into account the role of HEUR micelles and competition between adsorption and micellization. The results are compared with experimental data and coarse-grained molecular dynamic (CG-MD) simulations, and good qualitative and semi-quantitative agreement is found. This work was supported by The Dow Chemical Company.
Incorporation of a QM/MM Buffer Zone in the Variational Double Self-Consistent Field Method
Xie, Wangshen; Song, Lingchun
2009-01-01
The explicit polarization (X-Pol) potential is an electronic-structure-based polarization force field, designed for molecular dynamics simulations and modeling of biopolymers. In this approach, molecular polarization and charge transfer effects are explicitly treated by a combined quantum mechanical and molecular mechanical (QM/MM) scheme, and the wave function of the entire system is variationally optimized by a double self-consistent field (DSCF) method. In the present article, we introduce a QM buffer zone for a smooth transition from a QM region to an MM region. Instead of using the Mulliken charge approximation for all QM/MM interactions, the Coulombic interactions between the adjacent fragments are determined directly by electronic structure theory. The present method is designed to accelerate the speed of convergence of the total energy and charge density of the system. PMID:18937511
Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.
2015-08-06
This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performing microcanonical excited state molecular dynamics with p-nitroaniline.
Challacombe, Matt
2009-01-01
An algorithm for solution of the Time-Dependent Self-Consistent-Field (TD-SCF) equations is developed, based on dual solution channels for non-linear optimization of the Tsiper functional [J.Phys.B, 34 L401 (2001)]. This formulation poses the TD-SCF problem as two Rayleigh quotients, coupled weakly through biorthogonality. Convergence rates for the Random Phase Approximation (RPA) are found to be equivalent to the Tamm-Dancoff approximation (TDA). Moreover, the variational nature of the quotient is robust to approximation errors, allowing linear scaling solution to the bulk limit of the RPA matrix-eigenvalue and exchange operator problem for molecular wires with extended conjugation, including polyphenylene vinylene and the (4,3) nanotube.
Jiang, Ying; Chen, Jeff Z Y
2013-10-01
This paper concerns establishing a theoretical basis and numerical scheme for studying the phase behavior of AB diblock copolymers made of wormlike chains. The general idea of a self-consistent field theory is the combination of the mean-field approach together with a statistical weight that describes the configurational properties of a polymer chain. In recent years, this approach has been extensively used for structural prediction of block copolymers, based on the Gaussian-model description of a polymer chain. The wormlike-chain model has played an important role in the description of polymer systems, covering the semiflexible-to-rod crossover of the polymer properties and the highly stretching regime, which the Gaussian-chain model has difficulties to describe. Although the idea of developing a self-consistent field theory for wormlike chains could be traced back to early development in polymer physics, the solution of such a theory has been limited due to technical difficulties. In particular, a challenge has been to develop a numerical algorithm enabling the calculation of the phase diagram containing three-dimensional structures for wormlike AB diblock copolymers. This paper describes a computational algorithm that combines a number of numerical tricks, which can be used for such a calculation. A phase diagram covering major parameter areas was constructed for the wormlike-chain system and reported by us, where the ratio between the total length and the persistence length of a constituent polymer is suggested as another tuning parameter for the microphase-separated structures; all detailed technical issues are carefully addressed in the current paper. PMID:24229202
Bryk, Paweł; Macdowell, Luis G
2008-09-14
We study the properties of athermal polymers at hard walls using two different versions of self-consistent field theory (SCFT). We calculate the segment density profiles, center of mass profiles, bond orientation vector profiles, and end-to-end vector distributions and compare with grand canonical Monte Carlo simulations. Using the same excess free energy prescription for both theories, we investigate the role of the excluded volume intramolecular interactions on these properties, show the relation between SCFT and density functional theory, and discuss several numerical implementations of the SCFT method. The phantom chain model gives Gaussian chain statistics independent of the conditions. Including the full intramolecular potential leads to an improved description of the low density regime but it does not produce any significant improvement in the semidiluted and concentrated regimes. We show that a viable compromise is achieved by using the effective field resulting from the phantom chain model and by calculating single chain properties using the full intramolecular potential. PMID:19044937
NASA Astrophysics Data System (ADS)
Jiang, Zhibin; Qian, Zhiyuan; Yang, Hong; Wang, Rong
2015-08-01
The disorder to order transition and the ordered patterns near the disordered state of coil-comb copolymer A- b-(B m + 1- g-C m ) are investigated by the self-consistent field theory. The phase diagrams of coil-comb copolymer are obtained by varying the composition of the copolymer with the side chain number m = 1, 2, and 3. The disorder to order transition is far more complex compared with the comb copolymer or linear block copolymer. As the side chain number m increases, the Flory-Huggins interaction parameter of disorder to order transition (DOT) increases and the lowest DOT occurs when the volume fractions of blocks A, B, and C are approximately equal. When one component is the minority, the disorder to order transition curve is similar with binary copolymer, but the curve shows the asymmetric property. The comb copolymer is more stable with larger side chain number m and shorter side chain. The ordered patterns from the disordered state are discussed. The results are helpful for designing coil-comb copolymers and obtaining the ordered morphology.
Jiang, Zhibin; Qian, Zhiyuan; Yang, Hong; Wang, Rong
2015-12-01
The disorder to order transition and the ordered patterns near the disordered state of coil-comb copolymer A-b-(B m + 1-g-C m ) are investigated by the self-consistent field theory. The phase diagrams of coil-comb copolymer are obtained by varying the composition of the copolymer with the side chain number m = 1, 2, and 3. The disorder to order transition is far more complex compared with the comb copolymer or linear block copolymer. As the side chain number m increases, the Flory-Huggins interaction parameter of disorder to order transition (DOT) increases and the lowest DOT occurs when the volume fractions of blocks A, B, and C are approximately equal. When one component is the minority, the disorder to order transition curve is similar with binary copolymer, but the curve shows the asymmetric property. The comb copolymer is more stable with larger side chain number m and shorter side chain. The ordered patterns from the disordered state are discussed. The results are helpful for designing coil-comb copolymers and obtaining the ordered morphology. PMID:26280750
NASA Astrophysics Data System (ADS)
Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa
2015-11-01
We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the course of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well.
Tong, Chaohui
2015-08-07
The response of strong polyelectrolyte (PE) brushes grafted on an electrode to electric fields generated by opposite surface charges on the PE-grafted electrode and a second parallel electrode has been numerically investigated by self-consistent field theory. The influences of grafting density, average charge fraction, salt concentration, and mobile ion size on the variation of the brush height against an applied voltage bias were investigated. In agreement with molecular dynamics simulation results, a higher grafting density requires a larger magnitude of voltage bias to achieve the same amount of relative change in the brush height. In the experimentally relevant parameter regime of the applied voltage, the brush height becomes insensitive to the voltage bias when the grafting density is high. Including the contribution of surface charges on the grafting electrode, overall charge neutrality inside the PE brushes is generally maintained, especially for PE brushes with high grafting density and high average charge fraction. Our numerical study further reveals that the electric field across the two electrodes is highly non-uniform because of the complex interplay between the surface charges on the electrodes, the charges on the grafted PE chains, and counterions.
Hermes, Matthew R; Hirata, So
2014-12-28
A stochastic algorithm based on Metropolis Monte Carlo (MC) is presented for the size-extensive vibrational self-consistent field methods (XVSCF(n) and XVSCF[n]) for anharmonic molecular vibrations. The new MC-XVSCF methods substitute stochastic evaluations of a small number of high-dimensional integrals of functions of the potential energy surface (PES), which is sampled on demand, for diagrammatic equations involving high-order anharmonic force constants. This algorithm obviates the need to evaluate and store any high-dimensional partial derivatives of the potential and can be applied to the fully anharmonic PES without any Taylor-series approximation in an intrinsically parallelizable algorithm. The MC-XVSCF methods reproduce deterministic XVSCF calculations on the same Taylor-series PES in all energies, frequencies, and geometries. Calculations using the fully anharmonic PES evaluated on the fly with electronic structure methods report anharmonic effects on frequencies and geometries of much greater magnitude than deterministic XVSCF calculations, reflecting an underestimation of anharmonic effects in a Taylor-series approximation to the PES. PMID:25554137
Jiang, Zhibin; Xu, Chang; Qiu, Yu Dong; Wang, Xiaoliang; Zhou, Dongshan; Xue, Gi
2014-01-01
The morphology and the phase diagram of ABC triblock copolymer thin film directed by polymer brushes are investigated by the self-consistent field theory in three dimensions. The polymer brushes coated on the substrate can be used as a good soft template to tailor the morphology of the block copolymer thin films compared with those on the hard substrates. The polymer brush is identical with the middle block B. By continuously changing the composition of the block copolymer, the phase diagrams are constructed for three cases with the fixed film thickness and the brush density: identical interaction parameters, frustrated and non-frustrated cases. Some ordered complex morphologies are observed: parallel lamellar phase with hexagonally packed pores at surfaces (LAM3 (ll) -HFs), perpendicular lamellar phase with cylinders at the interface (LAM(⊥)-CI), and perpendicular hexagonally packed cylinders phase with rings at the interface (C2 (⊥)-RI). A desired direction (perpendicular or parallel to the coated surfaces) of lamellar phases or cylindrical phases can be obtained by varying the composition and the interactions between different blocks. The phase diagram of ABC triblock copolymer thin film wetted between the polymer brush-coated surfaces is very useful in designing the directed pattern of ABC triblock copolymer thin film. PMID:25114650
NASA Astrophysics Data System (ADS)
Hahn, Y. K.
2014-12-01
The self-consistent field theory of collisions is formulated, incorporating the unique dynamics generated by the self-averaged potentials. The bound state Hartree-Fock approach is extended for the first time to scattering states, by properly resolving the principal difficulties of non-integrable continuum orbitals and imposing complex asymptotic conditions. The recently developed asymptotic source theory provides the natural theoretical basis, as the asymptotic conditions are completely transferred to the source terms and the new scattering function is made fullyintegrable. The scattering solutions can then be directly expressed in terms of bound state HF configurations, establishing the relationship between the bound and scattering state solutions. Alternatively, the integrable spin orbitals are generated by constructing the individual orbital equations that contain asymptotic sources and self-averaged potentials. However, the orbital energies are not determined by the equations, and a special channel energy fixing procedure is developed to secure the solutions. It is also shown that the variational construction of the orbital equations has intrinsic ambiguities that are generally associated with the self-consistent approach. On the other hand, when a small subset of open channels is included in the source term, the solutions are only partiallyintegrable, but the individual open channels can then be treated more simply by properly selecting the orbital energies. The configuration mixing and channel coupling are then necessary to complete the solution. The new theory improves the earlier continuum HF model.
Bryk, Paweł; MacDowell, Luis G
2011-11-28
Using polyatomic density functional theory of Kierlik and Rosinberg, we show that Wertheim's thermodynamic perturbation theory (TPT) incorporates solvation effects in a systematic, although simplified form. We derive two approximate solvation potentials, which require the knowledge of the correlation function in the reference unbonded fluid only. The theoretical predictions are tested against many-chain Monte Carlo simulations for moderate chain lengths. The predictions of the end-to-end distance in the bulk are in a reasonable agreement with simulations for the TPT(M-1) approximation, while the simpler TPT2_e approximation leads to the solvation potential that is shorter ranged and considerably less accurate. The resulting conformations are used in the subsequent self-consistent field theory calculations of hard-sphere polymers at a hard wall. While the incorporation of the solvation effects has little impact on the density profiles, the predictions of the components of the end-to-end distance vector as a function of the distance to the wall are much improved. PMID:22128953
Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa
2015-11-07
We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the course of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well.
NASA Astrophysics Data System (ADS)
Aoyagi, Takeshi; Honda, Takashi; Doi, Masao
2002-11-01
The molecular mechanism of the strain-stress behavior of the ABA triblock copolymer is studied by combining self-consistent field (SCF) calculation and molecular dynamics (MD) simulation. First, the equilibrium structure was obtained by the SCF calculation. The bridge fraction phibridge was found to be about 0.4, 0.6, and 0.8 for lamellar, cylindrical, and spherical phases, respectively. From the segment distribution calculated by the SCF, the equilibrium chain configuration was generated by the method reported previously [Aoyagi [et al.], Comput. Phys. Comm. 145, 267 (2002)]. The loading and unloading behavior was then studied by the MD simulation. The loading curve shows a strain-softening, and then a yielding at a strain of about 350%, where the breakup of microdomains takes place. The strain-stress curve in the second elongation-compression cycle is different from that of the first cycle. Such hysteresis effect is seen also for small elongation where the domain breakup does not take place.
Coriani, Sonia; Høst, Stinne; Jansík, Branislav; Thøgersen, Lea; Olsen, Jeppe; Jørgensen, Poul; Reine, Simen; Pawłowski, Filip; Helgaker, Trygve; Sałek, Paweł
2007-04-21
A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field theories for the calculation of frequency-dependent molecular response properties and excitation energies is presented, based on a nonredundant exponential parametrization of the one-electron density matrix in the atomic-orbital basis, avoiding the use of canonical orbitals. The response equations are solved iteratively, by an atomic-orbital subspace method equivalent to that of molecular-orbital theory. Important features of the subspace method are the use of paired trial vectors (to preserve the algebraic structure of the response equations), a nondiagonal preconditioner (for rapid convergence), and the generation of good initial guesses (for robust solution). As a result, the performance of the iterative method is the same as in canonical molecular-orbital theory, with five to ten iterations needed for convergence. As in traditional direct Hartree-Fock and Kohn-Sham theories, the calculations are dominated by the construction of the effective Fock/Kohn-Sham matrix, once in each iteration. Linear complexity is achieved by using sparse-matrix algebra, as illustrated in calculations of excitation energies and frequency-dependent polarizabilities of polyalanine peptides containing up to 1400 atoms. PMID:17461615
Hermes, Matthew R.; Hirata, So
2014-12-28
A stochastic algorithm based on Metropolis Monte Carlo (MC) is presented for the size-extensive vibrational self-consistent field methods (XVSCF(n) and XVSCF[n]) for anharmonic molecular vibrations. The new MC-XVSCF methods substitute stochastic evaluations of a small number of high-dimensional integrals of functions of the potential energy surface (PES), which is sampled on demand, for diagrammatic equations involving high-order anharmonic force constants. This algorithm obviates the need to evaluate and store any high-dimensional partial derivatives of the potential and can be applied to the fully anharmonic PES without any Taylor-series approximation in an intrinsically parallelizable algorithm. The MC-XVSCF methods reproduce deterministic XVSCF calculations on the same Taylor-series PES in all energies, frequencies, and geometries. Calculations using the fully anharmonic PES evaluated on the fly with electronic structure methods report anharmonic effects on frequencies and geometries of much greater magnitude than deterministic XVSCF calculations, reflecting an underestimation of anharmonic effects in a Taylor-series approximation to the PES.
NASA Astrophysics Data System (ADS)
Karimi, F.; Davoody, A. H.; Knezevic, I.
2016-05-01
We introduce a method for calculating the dielectric function of nanostructures with an arbitrary band dispersion and Bloch wave functions. The linear response of a dissipative electronic system to an external electromagnetic field is calculated by a self-consistent-field approach within a Markovian master-equation formalism (SCF-MMEF) coupled with full-wave electromagnetic equations. The SCF-MMEF accurately accounts for several concurrent scattering mechanisms. The method captures interband electron-hole-pair generation, as well as the interband and intraband electron scattering with phonons and impurities. We employ the SCF-MMEF to calculate the dielectric function, complex conductivity, and loss function for supported graphene. From the loss-function maximum, we obtain plasmon dispersion and propagation length for different substrate types [nonpolar diamondlike carbon (DLC) and polar SiO2 and hBN], impurity densities, carrier densities, and temperatures. Plasmons on the two polar substrates are suppressed below the highest surface phonon energy, while the spectrum is broad on the nonpolar DLC. Plasmon propagation lengths are comparable on polar and nonpolar substrates and are on the order of tens of nanometers, considerably shorter than previously reported. They improve with fewer impurities, at lower temperatures, and at higher carrier densities.
NASA Astrophysics Data System (ADS)
Hannon, Adam; Ding, Yi; Bai, Wubin; Ross, Caroline; Alexander-Katz, Alfredo
2014-03-01
Achieving sub-10 nm patterns with non-periodic features is a key goal in the development of next generation integrated circuits devices. One route to create such features at this length scale is the directed self-assembly of thin film block copolymers (BCPs). Inverse design methods are becoming a key part in developing templates needed for given target patterns where the required template is both non-intuitive and requires optimization. Here we use a self-consistent field theory based inverse design algorithm to find template solutions for target structures. Recent studies have revealed a wide parameter space with multiple solutions for given target structures. Using fidelity and topology functions, we characterize how well different template solutions yield given target structures and refine these solutions beyond simply being free energy minimum solutions. Experiments using polystyrene- b-polydimethylsiloxane BCPs templated by hydrogen silsesquioxane posts are used for verifying and refining the simulation results. Results show that key factors influencing the fidelity and topology of the samples include the effective volume fraction of the solvent annealed system, size of the posts, and areal post density. Optimization of these parameters achieves refined template solutions with better reproducibility and lower defectivity both computationally and experimentally.
Tong, Chaohui; Zhu, Yuejin; Zhang, Hongdong; Qiu, Feng; Tang, Ping; Yang, Yuliang
2011-10-01
The continuum self-consistent field theory (SCFT) is applied to the study of the adsorption of flexible polyelectrolyte (PE) onto the surfaces of two two-dimensional charged square objects with a constant electric field strength immersed in a weakly charged polyelectrolyte solution. The dependences of the different chain conformations, that is, bridging, loop, tail, and train, and in particular, the bridging chain conformation, on various system parameters (the charge fraction of the PE chains, the surface charge density, the object size, the salt concentration, etc.) are investigated. The efficient multigrid method is adopted to numerically solve the modified diffusion equation and the Poisson equation. It is found that the thickness L(B) of the boundary layer of the adsorbed PE chains is independent of the chain length and scales with the surface charge density σ and the fraction of charges on PE chains α(P) as L(B) ~ σ(-0.36) and L(B) ~ α(P)(-0.36), respectively. Simulation results reveal that the total amount of bridging chain conformation in the system scales linearly with respect to the size of the charge objects and scales linearly with the chain length in the long polymer chain regime. Simulation results reveal that the total amount of the bridging chain conformation in the system scales with the charge fraction of PE chains as a power law and the scaling exponent is dependent on all of the other system parameters. Simulation results show that the total amount of charges on the adsorbed chains in the system can overcompensate the surface charges for relatively long chains with high charge fractions. PMID:21888311
Hahn, Y.K.
2014-12-15
The self-consistent field theory of collisions is formulated, incorporating the unique dynamics generated by the self-averaged potentials. The bound state Hartree–Fock approach is extended for the first time to scattering states, by properly resolving the principal difficulties of non-integrable continuum orbitals and imposing complex asymptotic conditions. The recently developed asymptotic source theory provides the natural theoretical basis, as the asymptotic conditions are completely transferred to the source terms and the new scattering function is made fullyintegrable. The scattering solutions can then be directly expressed in terms of bound state HF configurations, establishing the relationship between the bound and scattering state solutions. Alternatively, the integrable spin orbitals are generated by constructing the individual orbital equations that contain asymptotic sources and self-averaged potentials. However, the orbital energies are not determined by the equations, and a special channel energy fixing procedure is developed to secure the solutions. It is also shown that the variational construction of the orbital equations has intrinsic ambiguities that are generally associated with the self-consistent approach. On the other hand, when a small subset of open channels is included in the source term, the solutions are only partiallyintegrable, but the individual open channels can then be treated more simply by properly selecting the orbital energies. The configuration mixing and channel coupling are then necessary to complete the solution. The new theory improves the earlier continuum HF model. - Highlights: • First extension of HF to scattering states, with proper asymptotic conditions. • Orbital equations with asymptotic sources and integrable orbital solutions. • Construction of self-averaged potentials, and orbital energy fixing. • Channel coupling and configuration mixing, involving the new orbitals. • Critical evaluation of the
NASA Astrophysics Data System (ADS)
Minezawa, Noriyuki; Kato, Shigeki
2007-02-01
The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.
Cordaro, Joseph Gabriel
2010-12-01
The controlled self-assembly of polymer thin-films into ordered domains has attracted significant academic and industrial interest. Most work has focused on controlling domain size and morphology through modification of the polymer block-lengths, n, and the Flory-Huggins interaction parameter, {chi}. Models, such as Self-Consistent Field Theory (SCFT), have been successful in describing the experimentally observed morphology of phase-separated polymers. We have developed a computational method which uses SCFT calculations as a predictive tool in order to guide our polymer synthesis. Armed with this capability, we have the ability to select {chi} and then search for an ideal value of n such that a desired morphology is the most thermodynamically favorable. This approach enables us to synthesize new block-polymers with the exactly segment lengths that will undergo self-assembly to the desired morphology. As proof-of-principle we have used our model to predict the gyroidal domain for various block lengths using a fixed {chi} value. To validate our computational model, we have synthesized a series of block-copolymers in which only the total molecular length changes. All of these materials have a predicted thermodynamically favorable gyroidal morphology based on the results of our SCFT calculations. Thin-films of these polymers are cast and annealed in order to equilibrate the structure. Final characterization of the polymer thin-film morphology has been performed. The accuracy of our calculations compared to experimental results is discussed. Extension of this predictive ability to tri-block polymer systems and the implications to making functionalizable nanoporous membranes will be discussed.
Sandhu, Paramvir; Zong, Jing; Yang, Delian; Wang, Qiang
2013-05-21
To highlight the importance of quantitative and parameter-fitting-free comparisons among different models/methods, we revisited the comparisons made by Groot and Madden [J. Chem. Phys. 108, 8713 (1998)] and Chen et al. [J. Chem. Phys. 122, 104907 (2005)] between their dissipative particle dynamics (DPD) simulations of the DPD model and the self-consistent field (SCF) calculations of the "standard" model done by Matsen and Bates [Macromolecules 29, 1091 (1996)] for diblock copolymer (DBC) A-B melts. The small values of the invariant degree of polymerization used in the DPD simulations do not justify the use of the fluctuation theory of Fredrickson and Helfand [J. Chem. Phys. 87, 697 (1987)] by Groot and Madden, and their fitting between the DPD interaction parameters and the Flory-Huggins χ parameter in the "standard" model also has no rigorous basis. Even with their use of the fluctuation theory and the parameter-fitting, we do not find the "quantitative match" for the order-disorder transition of symmetric DBC claimed by Groot and Madden. For lamellar and cylindrical structures, we find that the system fluctuations/correlations decrease the bulk period and greatly suppress the large depletion of the total segmental density at the A-B interfaces as well as its oscillations in A- and B-domains predicted by our SCF calculations of the DPD model. At all values of the A-block volume fractions in the copolymer f (which are integer multiples of 0.1), our SCF calculations give the same sequence of phase transitions with varying χN as the "standard" model, where N denotes the number of segments on each DBC chain. All phase boundaries, however, are shifted to higher χN due to the finite interaction range in the DPD model, except at f = 0.1 (and 0.9), where χN at the transition between the disordered phase and the spheres arranged on a body-centered cubic lattice is lower due to N = 10 in the DPD model. Finally, in 11 of the total 20 cases (f-χN combinations) studied in
NASA Astrophysics Data System (ADS)
Hamilton, Andrew Lawrence
We have used self-consistent field theory to study the morphological characteristics of blends of miktoarm block copolymers and homopolymers. More specifically, we have studied the effects of segregation strength, miktoarm block copolymer composition, and homopolymer size and volume fraction on the phase diagrams of these systems. A15 domains with discrete A-monomer spherical domains were found to be stable with A-monomer loading fractions of at least as high as 52%. Hexagonally-packed cylindrical domains were found to be stable at A-monomer loadings of at least as high as 72%. These findings represent a significant improvement from the loading fractions of 43% and 60% reported by Lynd et al. for spherical and cylindrical domains in neat miktoarm block copolymers, respectively. It is also quite possible that even greater loading fractions are achievable in systems too large for our simulations. These results predict exciting new materials for next-generation thermoplastic elastomers, since the ideal TPE has a large loading of A monomers in discrete, crystalline or glassy domains, surrounded by a continuous matrix of elastomeric B domains. Additionally, we have performed SCFT simulations modelled after experimental blends of polystyrene and polyisoprene-based miktoarm block copolymers and homopolymers. Certain experimental samples showed fascinating new "bricks and mortar" phases and swollen asymmetric lamellar phases. In both cases, the A domains are highly swollen with homopolymer, forcing the miktoarm block copolymer to segregate near the interface and adopt the role of a surfactant. The resulting structures maintain separate A and B domains, but lack long-range order. While it is not possible to study these mesophases using SCFT, since they lack long-range order and therefore well-defined symmetry, our SCFT results show the onset of macrophase separation at similar homopolymer loadings, for both the bricks and mortar phases and the highly swollen lamellae. This
NASA Astrophysics Data System (ADS)
Sandhu, Paramvir; Zong, Jing; Yang, Delian; Wang, Qiang
2013-05-01
To highlight the importance of quantitative and parameter-fitting-free comparisons among different models/methods, we revisited the comparisons made by Groot and Madden [J. Chem. Phys. 108, 8713 (1998), 10.1063/1.476300] and Chen et al. [J. Chem. Phys. 122, 104907 (2005), 10.1063/1.1860351] between their dissipative particle dynamics (DPD) simulations of the DPD model and the self-consistent field (SCF) calculations of the "standard" model done by Matsen and Bates [Macromolecules 29, 1091 (1996), 10.1021/ma951138i] for diblock copolymer (DBC) A-B melts. The small values of the invariant degree of polymerization used in the DPD simulations do not justify the use of the fluctuation theory of Fredrickson and Helfand [J. Chem. Phys. 87, 697 (1987), 10.1063/1.453566] by Groot and Madden, and their fitting between the DPD interaction parameters and the Flory-Huggins χ parameter in the "standard" model also has no rigorous basis. Even with their use of the fluctuation theory and the parameter-fitting, we do not find the "quantitative match" for the order-disorder transition of symmetric DBC claimed by Groot and Madden. For lamellar and cylindrical structures, we find that the system fluctuations/correlations decrease the bulk period and greatly suppress the large depletion of the total segmental density at the A-B interfaces as well as its oscillations in A- and B-domains predicted by our SCF calculations of the DPD model. At all values of the A-block volume fractions in the copolymer f (which are integer multiples of 0.1), our SCF calculations give the same sequence of phase transitions with varying χN as the "standard" model, where N denotes the number of segments on each DBC chain. All phase boundaries, however, are shifted to higher χN due to the finite interaction range in the DPD model, except at f = 0.1 (and 0.9), where χN at the transition between the disordered phase and the spheres arranged on a body-centered cubic lattice is lower due to N = 10 in the DPD
NASA Astrophysics Data System (ADS)
Hedegârd, Erik Donovan; Heiden, Frank; Knecht, Stefan; Fromager, Emmanuel; Jensen, Hans Jørgen Aagaard
2013-11-01
Charge transfer excitations can be described within Time-Dependent Density Functional Theory (TD-DFT), not only by means of the Coulomb Attenuated Method (CAM) but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables a rigorous formulation of multi-determinantal TD-DFT schemes where excitation classes, which are absent in conventional TD-DFT spectra (like for example double excitations), can be addressed. This paper investigates the combination of both the long-range Multi-Configuration Self-Consistent Field (MCSCF) and Second Order Polarization Propagator Approximation (SOPPA) ansätze with a short-range DFT (srDFT) description. We find that the combinations of SOPPA or MCSCF with TD-DFT yield better results than could be expected from the pure wave function schemes. For the Time-Dependent MCSCF short-range DFT ansatz (TD-MC-srDFT) excitation energies calculated over a larger benchmark set of molecules with predominantly single reference character yield good agreement with their reference values, and are in general comparable to the CAM-B3LYP functional. The SOPPA-srDFT scheme is tested for a subset of molecules used for benchmarking TD-MC-srDFT and performs slightly better against the reference data for this small subset. Beyond the proof-of-principle calculations comprising the first part of this contribution, we additionally studied the low-lying singlet excited states (S1 and S2) of the retinal chromophore. The chromophore displays multireference character in the ground state and both excited states exhibit considerable double excitation character, which in turn cannot be described within standard TD-DFT, due to the adiabatic approximation. However, a TD-MC-srDFT approach can account for the multireference character, and excitation energies are obtained with accuracy comparable to CASPT2, although using a much smaller active space.
Hedegård, Erik Donovan; Heiden, Frank; Knecht, Stefan; Fromager, Emmanuel; Jensen, Hans Jørgen Aagaard
2013-11-14
Charge transfer excitations can be described within Time-Dependent Density Functional Theory (TD-DFT), not only by means of the Coulomb Attenuated Method (CAM) but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables a rigorous formulation of multi-determinantal TD-DFT schemes where excitation classes, which are absent in conventional TD-DFT spectra (like for example double excitations), can be addressed. This paper investigates the combination of both the long-range Multi-Configuration Self-Consistent Field (MCSCF) and Second Order Polarization Propagator Approximation (SOPPA) ansätze with a short-range DFT (srDFT) description. We find that the combinations of SOPPA or MCSCF with TD-DFT yield better results than could be expected from the pure wave function schemes. For the Time-Dependent MCSCF short-range DFT ansatz (TD-MC-srDFT) excitation energies calculated over a larger benchmark set of molecules with predominantly single reference character yield good agreement with their reference values, and are in general comparable to the CAM-B3LYP functional. The SOPPA-srDFT scheme is tested for a subset of molecules used for benchmarking TD-MC-srDFT and performs slightly better against the reference data for this small subset. Beyond the proof-of-principle calculations comprising the first part of this contribution, we additionally studied the low-lying singlet excited states (S1 and S2) of the retinal chromophore. The chromophore displays multireference character in the ground state and both excited states exhibit considerable double excitation character, which in turn cannot be described within standard TD-DFT, due to the adiabatic approximation. However, a TD-MC-srDFT approach can account for the multireference character, and excitation energies are obtained with accuracy comparable to CASPT2, although using a much smaller active space. PMID:24320275
NASA Astrophysics Data System (ADS)
Granovsky, Alexander A.
2015-12-01
We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.
NASA Astrophysics Data System (ADS)
Thao, Dinh Nhu; The, Nguyen Phuoc
2013-10-01
The effect of longitudinal optical (LO) phonon--coherent plasmon coupling on the transient self-consistent field and then on frequency spectra of collective oscillations in GaAs p--i--n diodes without a biased field is investigated by the self-consistent ensemble Monte Carlo method. The frequency spectra of collective oscillations in the diodes show that there are two new strong peaks in the terahertz range when the coupling is taken into account. These peaks replace the coupled phonon--plasmon peaks in the bulk semiconductor.
Granovsky, Alexander A.
2015-12-21
We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.
Chen, Zhenhua; Chen, Xun; Ying, Fuming; Gu, Junjing; Zhang, Huaiyu; Wu, Wei
2014-10-01
Using the formulas and techniques developed in Papers I and II of this series, the recently developed second-order perturbation theory based on a valence bond self-consistent field reference function (VBPT2) has been extended by using the internally contracted correction wave function. This ansatz strongly reduces the size of the interaction space compared to the uncontracted wave function and thus improves the capability of the VBPT2 method dramatically. Test calculations show that internally contracted VBPT2 using only a small number of reference valence bond functions, can give results as accuracy as the VBPT2 method and other more sophisticated methods such as full configuration interaction and multireference configuration interaction. PMID:25296795
NASA Astrophysics Data System (ADS)
Zou, Jinming; Saven, Jeffery G.
2003-02-01
For complex multidimensional systems, Monte Carlo methods are useful for sampling probable regions of a configuration space and, in the context of annealing, for determining "low energy" or "high scoring" configurations. Such methods have been used in protein design as means to identify amino acid sequences that are energetically compatible with a particular backbone structure. As with many other applications of Monte Carlo methods, such searches can be inefficient if trial configurations (protein sequences) in the Markov chain are chosen randomly. Here a mean-field biased Monte Carlo method (MFBMC) is presented and applied to designing and sampling protein sequences. The MFBMC method uses predetermined sequence identity probabilities wi(α) to bias the sequence selection. The wi(α) are calculated using a self-consistent, mean-field theory that can estimate the number and composition of sequences having predetermined values of energetically related foldability criteria. The MFBMC method is applied to both a simple protein model, the 27-mer lattice model, and an all-atom protein model. Compared to conventional Monte Carlo (MC) and configurational bias Monte Carlo (BMC), the MFBMC method converges faster to low energy sequences and samples such sequences more efficiently. The MFBMC method also tolerates faster cooling rates than the MC and BMC methods. The MFBMC method can be applied not only to protein sequence search, but also to a wide variety of polymeric and condensed phase systems.
Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier
2013-02-19
Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of
NASA Technical Reports Server (NTRS)
Arnold, J. O.; Whiting, E. E.; Sharbaugh, L. F.
1976-01-01
The dissociation energy and dipole moment of the ground state of OH have been obtained with a newly developed multiconfiguration, self-consistent field plus configuration interaction CDC 7600 computer program. The computed value of the dissociation energy is 4.62 eV, which is within the uncertainty limits for the experimental value of 4.63 plus or minus 0.01 eV. The computed value of the dipole moment is 1.645 D, which is very close to the experimental result of 1.66 plus or minus 0.01 D. The present results are also compared to the data obtained from similar calculations with the BISON-MC computer program developed by Das and Wahl.
Chialvo, Ariel A.; Moucka, Filip; Vlcek, Lukas; Nezbeda, Ivo
2015-03-24
Here we implemented the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. Moreover, for that purpose we adapted the recently developed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We also assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve againstmore » the corresponding quantities from the actual GCP water model.« less
Chialvo, Ariel A.; Moucka, Filip; Vlcek, Lukas; Nezbeda, Ivo
2015-03-24
Here we implemented the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. Moreover, for that purpose we adapted the recently developed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We also assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantities from the actual GCP water model.
Chialvo, Ariel A; Moucka, Filip; Vlcek, Lukas; Nezbeda, Ivo
2015-04-16
We developed the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. For that purpose we adapted the recently proposed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantities from the actual GCP water model. PMID:25803267
Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian
2015-03-07
An analytical method to calculate the molecular vibrational Hessian matrix at the self-consistent field level is presented. By analysis of the multipole expansions of the relevant derivatives of Coulomb-type two-electron integral contractions, we show that the effect of the perturbation on the electronic structure due to the displacement of nuclei decays at least as r{sup −2} instead of r{sup −1}. The perturbation is asymptotically local, and the computation of the Hessian matrix can, in principle, be performed with O(N) complexity. Our implementation exhibits linear scaling in all time-determining steps, with some rapid but quadratic-complexity steps remaining. Sample calculations illustrate linear or near-linear scaling in the construction of the complete nuclear Hessian matrix for sparse systems. For more demanding systems, scaling is still considerably sub-quadratic to quadratic, depending on the density of the underlying electronic structure.
Chialvo, Ariel A; Moucka, Filip; Vlcek, Lukas; Nezbeda, Ivo
2015-01-01
We implemented the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. For that purpose we adapted the recently developed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantitiesmore » from the actual GCP water model.« less
Suo, Tongchuan Whitmore, Mark D.
2014-11-28
We examine end-tethered polymers in good solvents, using one- and three-dimensional self-consistent field theory, and strong stretching theories. We also discuss different tethering scenarios, namely, mobile tethers, fixed but random ones, and fixed but ordered ones, and the effects and important limitations of including only binary interactions (excluded volume terms). We find that there is a “mushroom” regime in which the layer thickness is independent of the tethering density, σ, for systems with ordered tethers, but we argue that there is no such plateau for mobile or disordered anchors, nor is there one in the 1D theory. In the other limit of brushes, all approaches predict that the layer thickness scales linearly with N. However, the σ{sup 1/3} scaling is a result of keeping only excluded volume interactions: when the full potential is included, the dependence is faster and more complicated than σ{sup 1/3}. In fact, there does not appear to be any regime in which the layer thickness scales in the combination Nσ{sup 1/3}. We also compare the results for two different solvents with each other, and with earlier Θ solvent results.
NASA Astrophysics Data System (ADS)
Suo, Tongchuan; Whitmore, Mark D.
2014-11-01
We examine end-tethered polymers in good solvents, using one- and three-dimensional self-consistent field theory, and strong stretching theories. We also discuss different tethering scenarios, namely, mobile tethers, fixed but random ones, and fixed but ordered ones, and the effects and important limitations of including only binary interactions (excluded volume terms). We find that there is a "mushroom" regime in which the layer thickness is independent of the tethering density, σ, for systems with ordered tethers, but we argue that there is no such plateau for mobile or disordered anchors, nor is there one in the 1D theory. In the other limit of brushes, all approaches predict that the layer thickness scales linearly with N. However, the σ1/3 scaling is a result of keeping only excluded volume interactions: when the full potential is included, the dependence is faster and more complicated than σ1/3. In fact, there does not appear to be any regime in which the layer thickness scales in the combination Nσ1/3. We also compare the results for two different solvents with each other, and with earlier Θ solvent results.
NASA Astrophysics Data System (ADS)
Hannon, Adam; Sunday, Daniel; Kline, R. Joseph
The directed self-assembly (DSA) of block copolymers (BCPs) is being investigated for the fabrication of next generation memory and integrated circuit technologies. Much progress has been made showing how these materials can be processed to produce a variety of transferable patterned morphologies that meet the requirements for fabricating integrated circuit geometries. One lingering issue in using these materials to produce sub-10 nm structures is finding new BCPs with a high enough χFlory-Huggins interaction parameter to create small resolution features with low interfacial widths that are also easily processable. An alternative approach to synthesizing new materials is to instead blend the BCP with additives that strongly interacts with one of the blocks. Here we present findings on how the addition of a hydrogen bonding homopolymer affects the overall effective χ, the periodicity, and the morphology of the BCP. Self-consistent field theory simulations are used to explore how the relative χ values and degrees of polymerization between the BCP and homopolymer affect these parameters and suggest optimal blending conditions. Results are compared with experimental X-ray and neutron scattering studies of a polystyrene- b-poly(methyl methacrylate)/poly(vinyl phenol) blend.
NASA Astrophysics Data System (ADS)
Kristyan, Sandor
2013-11-01
Using orbital-free framework, a simple numerical optimization of the density functional for ground state electronic energy is described for any type of functional approximation, demonstrated via the example of linear combinations of homogeneous functionals of the density. The numerical recipe is given and analyzed for solution: Originating from the linear dependence of nuclear-electron attraction functional on one-electron density ( V ne[ ρ 0( r 1)] = -ΣA = 1,…,MZA∫ ρ 0( r 1)rA1 -1d r 1), and a quadratic LCAO approximation for ρ 0, the optimization can be done with iterative use of lin-solver. This quadratic approximation, as simplest educated choice for ρ 0, is compared and analyzed algebraically to the HF-SCF one in the Appendices. We call the attention that the introduction of a self-consistent field optimization of non-linear density functional is a new element in this part of the related, general theory.
NASA Technical Reports Server (NTRS)
Onda, K.; Truhlar, D. G.
1979-01-01
Converged rotational close coupling calculations of differential, integral, and momentum-transfer cross sections are obtained for seven model potentials for electron-N2 scattering at an impact energy of 30 eV. The model potentials involve a static potential calculated by the INDO/1s or INDOXI/1s method, and exchange potential calculated by the semiclassical exchange approximation from the INDO/1s or INDOXI/1s unperturbed electron density and a polarization potential. The polarization potentials used include the Buckley-Burke semiempirical one and various modifications of the INDOXI and INDO SCF (self-consistent-field) adiabatic polarization potentials. Without adjustment of parameters, good agreement is obtained with the angle dependence of the experimentally measured sum of the elastic and rotational excitation differential cross sections; however, the absolute value of the calculated cross sections is about 20-30% larger than the measured values in the best case, perhaps indicating that the model potentials are too strong or should have a nonzero imaginary part.
NASA Astrophysics Data System (ADS)
Nishiyama, Katsura; Watanabe, Yasuhiro; Yoshida, Norio; Hirata, Fumio
2013-09-01
The Stokes shift magnitudes for coumarin 153 (C153) in 13 organic solvents with various polarities have been determined by means of steady-state spectroscopy and reference interaction-site model-self-consistent-field (RISM-SCF) theory. RISM-SCF calculations have reproduced experimental results fairly well, including individual solvent characteristics. It is empirically known that in some solvents, larger Stokes shift magnitudes are detected than anticipated on the basis of the solvent relative permittivity, ɛr. In practice, 1,4-dioxane (ɛr = 2.21) provides almost identical Stokes shift magnitudes to that of tetrahydrofuran (THF, ɛr = 7.58), for C153 and other typical organic solutes. In this work, RISM-SCF theory has been used to estimate the energetics of C153-solvent systems involved in the absorption and fluorescence processes. The Stokes shift magnitudes estimated by RISM-SCF theory are ˜5 kJ mol-1 (400 cm-1) less than those determined by spectroscopy; however, the results obtained are still adequate for dipole moment comparisons, in a qualitative sense. We have also calculated the solute-solvent site-site radial distributions by this theory. It is shown that solvation structures with respect to the C-O-C framework, which is common to dioxane and THF, in the near vicinity (˜0.4 nm) of specific solute sites can largely account for their similar Stokes shift magnitudes. In previous works, such solute-solvent short-range interactions have been explained in terms of the higher-order multipole moments of the solvents. Our present study shows that along with the short-range interactions that contribute most significantly to the energetics, long-range electrostatic interactions are also important. Such long-range interactions are effective up to 2 nm from the solute site, as in the case of a typical polar solvent, acetonitrile.
NASA Astrophysics Data System (ADS)
Meijer, L. A.; Leermakers, F. A. M.; Lyklema, J.
1999-04-01
We have developed a detailed self-consistent-field model for studying complex molecules in inhomogeneous systems, in which all the molecules are represented in a detailed united atom description. The theory is in the spirit of the approach developed by Scheutjens and co-workers for polymers at interfaces and self-assembly of surfactants and lipids into association colloids. It is applied to lipid membranes composed of dimyristoylphosphatidylcholine (DMPC). In particular, we looked at the incorporation of linear, branched, and cyclic molecules into the lipid bilayers being in the liquid phase. Detailed information on the properties of both the lipids and the additives is presented. For the classes of linear and branched alcohols and phenol derivatives we find good correspondence between calculated partition coefficients for DMPC membranes and experimental data on egg-yolk PC. The calculated partitioning of molecules of isomers, containing a benzene ring, two charged groups (one positive and one negative) and 16 hydrocarbon segments, into DMPC membranes showed variations of the partition coefficient by a factor of 10 depending on the molecular architecture. For zwitterionic additives we find that it is much more difficult to bring the positive charge into the membrane core than the negative one. This result can be rationalized from information on the electrostatic potential profile of the bare membrane, being positive in both the core and on the membrane surface but negative near the position of the phosphate groups. For several tetrahydroxy naftalenes we found that, although the partition coefficient is barely influenced, the average orientation and position of the molecule inside the membrane is strongly dependent on the distribution of the hydroxyl groups on the naphthalene rings. The orientation changes from one where the additive spans the membrane when the hydroxyls are positioned on (2,3,6,7) positions, to an orientation with the rings parallel to the membrane
Selection of active spaces for multiconfigurational wavefunctions
NASA Astrophysics Data System (ADS)
Keller, Sebastian; Boguslawski, Katharina; Janowski, Tomasz; Reiher, Markus; Pulay, Peter
2015-06-01
The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F2, ozone, and NO2), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr2). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed
Selection of active spaces for multiconfigurational wavefunctions.
Keller, Sebastian; Boguslawski, Katharina; Janowski, Tomasz; Reiher, Markus; Pulay, Peter
2015-06-28
The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F2, ozone, and NO2), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr2). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed
Selection of active spaces for multiconfigurational wavefunctions
Keller, Sebastian; Boguslawski, Katharina; Reiher, Markus; Janowski, Tomasz; Pulay, Peter
2015-06-28
The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F{sub 2}, ozone, and NO{sub 2}), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr{sub 2}). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions
Yokogawa, D
2016-09-01
Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced. PMID:27608983
Clabo, D.A. Jr.
1987-04-01
Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.
NASA Technical Reports Server (NTRS)
Blanc, R.
1982-01-01
The four main points of research and development of space programs by France are explained. The National Center of Space Studies is discussed, listing the missions of the Center and describing the activities of the staff.
NASA Astrophysics Data System (ADS)
Weider, D.; Scherz, U.
1985-10-01
For calculating the properties of Ni2+ centers in cubic ZnS, CdS, and ZnSe a molecular complex (cluster) of 17 atoms with the impurity atom at the center has been modeled using a self-consistent-field (SCF) closed-shell formalism in the complete-neglect-of-differential-overlap (CNDO) approximation. The effect of the surrounding crystal upon the cluster is taken into consideration by suitable boundary conditions. On the basis of the closed-shell results for the impurity clusters NiS4Zn12, NiS4Cd12, and NiSe4Zn12, double-ionization potentials (VDI) for determining the energy difference E( 3A2)-E( 3T2) of the Ni2+ impurity spectrum were calculated. The calculated values for E( 3A2)-E( 3T2)=VDI ( 3A2) -VDI( 3T2) are in satisfactory agreement with the experimental values. In the case of Ni2+ centers in cubic CdS, E( 3A2)-E( 3T2) is computed to be 0.47 eV compared with the experimental value of 0.51 eV.
Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi
2015-07-07
In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S{sub N}2 reaction (Cl{sup −} + CH{sub 3}Cl → ClCH{sub 3} + Cl{sup −}) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.
NASA Astrophysics Data System (ADS)
Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi
2015-07-01
In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.
Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi
2015-07-01
In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF. PMID:26156461
NASA Technical Reports Server (NTRS)
1991-01-01
The Center for Space Construction at the University of Colorado at Boulder was established in 1988 as a University Space Engineering Research Center. The mission of the Center is to conduct interdisciplinary engineering research which is critical to the construction of future space structures and systems and to educate students who will have the vision and technical skills to successfully lead future space construction activities. The research activities are currently organized around two central projects: Orbital Construction and Lunar Construction. Summaries of the research projects are included.
Ongoing Space Nuclear Activities
NASA Technical Reports Server (NTRS)
Houts, Michael G.
2007-01-01
Most ongoing US activities related to space nuclear power and propulsion are sponsored by NASA. NASA-spons0red space nuclear work is currently focused on evaluating potential fission surface power (FSP) systems and on radioisotope power systems (RPS). In addition, significant efforts related to nuclear thermal propulsion (NTP) systems have been completed and will provide a starting point for potential future NTP work.
Open Space Learning Activities
ERIC Educational Resources Information Center
Knapp, Clifford E.
1976-01-01
Describes a science activity in which students are given an opportunity to consider the values of open space. The program includes direct involvement as communicators of feelings and facts, leading students to a position of making wise decisions for land use in the future. (EB)
NASA Astrophysics Data System (ADS)
Carvalho, H.; Kono, J.; Quintino, M.; Perondi, L.
Brazilian space activities develop around three main programs, namely, the China-Brazil Earth Resources Satellite (CBERS) , the Applications Satellite program, comprising the Multi-Mission Platform and associated remote sensing payloads (radar and optical), and the Scientific Satellites program. Increasing national industry participation and acquiring new technology are strategic goals established for all programs. CBERS program is the result of successful long term cooperation between China and Brazil for the development of remote sensing satellites. Initially comprising two satellites, launched in 1999 and 2003, and now extended to four, this cooperation fulfills the needs of both countries in earth imagery. CBERS satellites are designed for global coverage and include cameras for high spatial resolution and wide field of view, in the visible, near infrared spectrum, an infrared multi-spectral scanner, and a Transponder for the Brazilian Environmental Data Collection System to gather data on the environment. They are unique systems due to the use of onboard cameras which combine features that are specially designed to resolve the broad range of space and time scales involved in our ecosystem. Applications satellites, mainly devoted to optical and radar remote sensing, are being developed in the frame of international cooperation agreements, and will be based on the use of a recurrent Multi-Mission Platform (MMP), currently under development. The MMP will be 3-axes stabilized and will have a fine pointing capability, in several pointing modes, such as Earth, Inertial or Sun pointing. Missions will be focused on natural resources observation and monitoring.. The Program for Scientific Satellites is based on low-cost micro-satellites and aims at providing frequent flight opportunities for scientific research from space, whilst serving as a technological development platform, involving Research Institutes, Universities and National Industry. Current projects are FBM
Canadian space robotic activities
NASA Astrophysics Data System (ADS)
Sallaberger, Christian; Space Plan Task Force, Canadian Space Agency
The Canadian Space Agency has chosen space robotics as one of its key niche areas, and is currently preparing to deliver the first flight elements for the main robotic system of the international space station. The Mobile Servicing System (MSS) is the Canadian contribution to the international space station. It consists of three main elements. The Space Station Remote Manipulator System (SSRMS) is a 7-metre, 7-dof, robotic arm. The Special Purpose Dextrous Manipulator (SPDM), a smaller 2-metre, 7-dof, robotic arm can be used independently, or attached to the end of the SSRMS. The Mobile Base System (MBS) will be used as a support platform and will also provide power and data links for both the SSRMS and the SPDM. A Space Vision System (SVS) has been tested on Shuttle flights, and is being further developed to enhance the autonomous capabilities of the MSS. The CSA also has a Strategic Technologies in Automation and Robotics Program which is developing new technologies to fulfill future robotic space mission needs. This program is currently developing in industry technological capabilities in the areas of automation of operations, autonomous robotics, vision systems, trajectory planning and object avoidance, tactile and proximity sensors, and ground control of space robots. Within the CSA, a robotic testbed and several research programs are also advancing technologies such as haptic devices, control via head-mounted displays, predictive and preview displays, and the dynamic characterization of robotic arms. Canada is also now developing its next Long Term Space Plan. In this context, a planetary exploration program is being considered, which would utilize Canadian space robotic technologies in this new arena.
NASA Astrophysics Data System (ADS)
Sasagane, Kotoku; Mori, Kazuhide; Ichihara, Akira; Itoh, Reikichi
1990-03-01
The linear response calculations in the multiconfiguration time-dependent Hartree-Fock (MCTDHF) approximation with a closed-shell-type MCSCF state as the time-independent reference state are discussed. The application to the LiH molecule with a small basis set ([4s2p1d/2s1p]) shows validity of our MCTDHF approach to the singlet ground state. Our MCSCF correlation energy is 97% of the total (=full CI) correlation energy and the MCTDHF excitation energies are in good agreements with the Δ full CI excitation energies. The Born-Oppenheimer potential energy curves for the lowest three singlet states of LiH and the corresponding vibrational level spacings, the transition moments, the oscillator strengths, and the frequency-dependent dipole polarizabilities are reported. All of these results imply the potentiality of our MCTDHF method for the future work with the larger basis set. One of such basis sets ([9s8p4d/8s7p1d]) is referentially used only at the single-configuration TDHF level, and the resultant near-Hartree-Fock polarizability and Thomas-Reiche-Kuhn sum rule is very promising.
Lapchine, L; Moatti, N; Gasset, G; Richoilley, G; Templier, J; Tixador, R
1986-01-01
Environmental factors in space exert an influence on the behaviour of bacteria, particularly on their sensitivity to antibiotics. Thus, G. Taylor and S. Zaloguev observed that bacterial samples collected on the crew during flight in the Apollo-Soyouz Test Project Mission presented higher antibiotic resistance than controls. This paper presents the results of two experiments performed in 1982 and 1985 (Cytos 2 during the French-Soviet Mission and "Antibio" in the Biorack programme of the European Space Agency). The results show an increase of antibiotic resistance in bacteria growth in flight and a modification in the structure of the cell wall. All these modifications are transitory. Two hypotheses are put forward to explain the phenomenon. PMID:3569006
A self-consistent field method for galactic dynamics
NASA Technical Reports Server (NTRS)
Hernquist, Lars; Ostriker, Jeremiah P.
1992-01-01
The present study describes an algorithm for evolving collisionless stellar systems in order to investigate the evolution of systems with density profiles like the R exp 1/4 law, using only a few terms in the expansions. A good fit is obtained for a truncated isothermal distribution, which renders the method appropriate for galaxies with flat rotation curves. Calculations employing N of about 10 exp 6-7 are straightforward on existing supercomputers, making possible simulations having significantly smoother fields than with direct methods such as tree-codes. Orbits are found in a given static or time-dependent gravitational field; the potential, phi(r, t) is revised from the resultant density, rho(r, t). Possible scientific uses of this technique are discussed, including tidal perturbations of dwarf galaxies, the adiabatic growth of central masses in spheroidal galaxies, instabilities in realistic galaxy models, and secular processes in galactic evolution.
Space weather activities in Australia
NASA Astrophysics Data System (ADS)
Cole, D.
Space Weather Plan Australia has a draft space weather plan to drive and focus appropriate research into services that meet future industry and social needs. The Plan has three main platforms, space weather monitoring and service delivery, support for priority research, and outreach to the community. The details of monitoring, service, research and outreach activities are summarised. A ground-based network of 14 monitoring stations from Antarctica to Papua New Guinea is operated by IPS, a government agency. These sites monitor ionospheric and geomagnetic characteristics, while two of them also monitor the sun at radio and optical wavelengths. Services provided through the Australian Space Forecast Centre (ASFC) include real-time information on the solar, space, ionospheric and geomagnetic environments. Data are gathered automatically from monitoring sites and integrated with data exchanged internationally to create snapshots of current space weather conditions and forecasts of conditions up to several days ahead. IPS also hosts the WDC for Solar-Terrestrial Science and specialises in ground-based solar, ionospheric, and geomagnetic data sets, although recent in-situ magnetospheric measurements are also included. Space weather activities A research consortium operates the Tasman International Geospace Environment Radar (TIGER), an HF southward pointing auroral radar operating from Hobart (Tasmania). A second cooperative radar (Unwin radar) is being constructed in the South Island of New Zealand. This will intersect with TIGER over the auroral zone and enhance the ability of the radar to image the surge of currents that herald space environment changes entering the Polar Regions. Launched in November 2002, the micro satellite FEDSAT, operated by the Cooperative Research Centre for Satellite Systems, has led to successful space science programs and data streams. FEDSAT is making measurements of the magnetic field over Australia and higher latitudes. It also carries a
Space Station Freedom propulsion activities
NASA Technical Reports Server (NTRS)
Spera, David A. (Editor)
1990-01-01
The technical highlights and accomplishments made at NASA LeRC in the development of the Space Station Freedom (SSF) propulsion system are discussed. The objectives are as follows: develop and characterize resistojet-thruster components and assemblies; develop and characterize hydrogen-oxygen thruster components; and conduct system trade studies. The research projects primarily characterize propulsion performance and life. Other tests include environmental impacts, such as exhaust gas profiles and electromagnetic interference. The technical activities that are highlighted are being conducted at LeRC within the Aerospace Technology and Space Station Freedom directorates. These activities include the following: derivation of design analysis models; trade studies of design options; propulsion system impact studies; and component testing for characterization and design verification.
NASA Astrophysics Data System (ADS)
Krebs, Stefan
1999-02-01
A detailed review is presented on the spin-Restricted Hartree—Fock (RHF) Self-Consistent Field (SCF) method (i) for high-spin ( M s = S) open-shell systems and (ii) for singlet systems with two occupied open-shell orbitals, either of two different irreducible representations (Irreps) or of the same Irrep. Basic knowledge, such as the Born—Oppenheimer separation and approximation, the model of independent particles, Slater determinants and important rules of Group Theory, is shortly summarized. The RHF equations are derived by a minimization of the energy expectation value for the lowest state of a given Irrep and spin multiplicity, described by a spin-adapted wavefunction composed of a single Slater determinant in the high-spin case and a linear combination of two determinants in the open-shell singlet case. Molecular symmetry is considered throughout the paper. The Roothaan method as well as two other widely used methods to handle the orthogonality constraints for the spin orbitals of the respective Slater determinant(s) are described. Detailed algorithms for performing an RHF—SCF procedure with each of these methods are presented.
Trends in space activities in 2014: The significance of the space activities of governments
NASA Astrophysics Data System (ADS)
Paikowsky, Deganit; Baram, Gil; Ben-Israel, Isaac
2016-01-01
This article addresses the principal events of 2014 in the field of space activities, and extrapolates from them the primary trends that can be identified in governmental space activities. In 2014, global space activities centered on two vectors. The first was geopolitical, and the second relates to the matrix between increasing commercial space activities and traditional governmental space activities. In light of these two vectors, the article outlines and analyzes trends of space exploration, human spaceflights, industry and technology, cooperation versus self-reliance, and space security and sustainability. It also reviews the space activities of the leading space-faring nations.
Space Research, Education, and Related Activities in the Space Sciences
NASA Technical Reports Server (NTRS)
2000-01-01
The Universities Space Research Association received an award of Cooperative Agreement #NCC5-356 on September 29, 1998. The mission of this activity, know as the Cooperative Program in Space Sciences (CPSS), is to conduct space science research and leading-edge instrumentation and technology development, enable research by the space sciences communities, and to expedite the effective dissemination of space science research, technology, data, and information to the educational community and the general public. To fulfill this mission, USRA recruits and maintains a staff of scientific researchers, operates a series of guest investigator facilities, organizes scientific meetings and workshops, and encourages various interactions with students and university faculty members.
Space Research, Education, and Related Activities In the Space Sciences
NASA Technical Reports Server (NTRS)
Black, David
2002-01-01
The mission of this activity, known as the Cooperative Program in Space Sciences (CPSS), is to conduct space science research and leading-edge instrumentation and technology development, enable research by the space sciences communities, and to expedite the effective dissemination of space science research, technology, data, and information to the educational community and the general public. To fulfill this mission, the Universities Space Research Association (USRA) recruits and maintains a staff of scientific researchers, operates a series of guest investigator facilities, organizes scientific meetings and workshops, and encourages various interactions with students and university faculty members. This paper is the final report from this now completed Cooperative Agreement.
Space Research, Education, and Related Activities in the Space Sciences
NASA Technical Reports Server (NTRS)
Black, David; Marshall, Frank (Technical Monitor)
2002-01-01
The Universities Space Research Association received an award of Cooperative Agreement NCC5-356 on September 29, 1998. The mission of this activity, known as the Cooperative Program in Space Sciences (CPSS), is to conduct space science research and leading-edge instrumentation and technology development, enable research by the space sciences communities, and to expedite the effective dissemination of space science research, technology, data, and information to the educational community and the general public. To fulfill this mission, USRA recruits and maintains a staff of scientific researchers, operates a series of guest investigator facilities, organizes scientific meetings and workshops, and encourages various interactions with students and university faculty members.
Space activities and global popular music culture
NASA Astrophysics Data System (ADS)
Wessels, Allison Rae; Collins, Patrick
During the "space age" era, space activities appear increasingly as a theme in Western popular music, as they do in popular culture generally. In combination with the electronics and tele-communications revolution, "pop/rock" music has grown explosively during the space age to become an effectively global culture. From this base a number of trends are emerging in the pattern of influences that space activities have on pop music. The paper looks at the use of themes and imagery in pop music; the role of space technology in the modern "globalization" of pop music; and current and future links between space activities and pop music culture, including how public space programmes are affected by its influence on popular attitudes.
History and Evolution of Active Learning Spaces
ERIC Educational Resources Information Center
Beichner, Robert J.
2014-01-01
This chapter examines active learning spaces as they have developed over the years. Consistently well-designed classrooms can facilitate active learning even though the details of implementing pedagogies may differ.
Stennis hosts Space Day activities at USM
NASA Technical Reports Server (NTRS)
2009-01-01
Fallon Nettles (left), an Astro Camp counselor at NASA's John C. Stennis Space Center, assists a young fan attending the University of Southern Mississippi football game in Hattiesburg, Miss., on Oct. 17 in launching a balloon 'rocket.' Prior to the game, Stennis Space Center hosted hands-on activities and exhibits for families as part of its first-ever Space Day at USM. The activities were versions of those featured in the daylong and weeklong Astro Camp sessions sponsored by Stennis throughout each year. Stennis Space Center is located in nearby Hancock County and is the nation's premier rocket engine testing facility. The USM activities were part of Stennis' ongoing effort to educate people about the NASA mission and to introduce children and young people to space and space exploration.
NASA Astrophysics Data System (ADS)
Pagkratis, Spyros
2011-09-01
The global financial crisis of 2008 has created an economic environment unfavourable to public and corporate economic activity alike, which could not have left space activities unaffected. However, the effects of the crisis upon the space sector have been so far less damaging than anticipated. The following paper presents recent developments in the field of space policies, institutional budgets and commercial activity worldwide, in an effort to improve the understanding of the new trends in commercial and public space activities. It particularly explores the strategies followed by space stakeholders in different countries and regions in order to pursue their planned space programmes in view of difficult financial conditions. Finally, it highlights the differences in the outlook of space activities between established and emerging space-faring nations and attempts to explore their medium-term consequences on an international level. For this purpose, it was based on research conducted in the framework of a recent ESPI report on "Space Policies, Issues and trends in 2009/2010".
Aeronautics and space report of the President: 1981 activities
NASA Technical Reports Server (NTRS)
1981-01-01
Achievements in the aeronautics and space program by function are summarized. Activities in communications, Earth's resources and environment, space science, space transportation, international activities, and aeronautics are included.
Operational Space Weather Activities in the US
NASA Astrophysics Data System (ADS)
Berger, Thomas; Singer, Howard; Onsager, Terrance; Viereck, Rodney; Murtagh, William; Rutledge, Robert
2016-07-01
We review the current activities in the civil operational space weather forecasting enterprise of the United States. The NOAA/Space Weather Prediction Center is the nation's official source of space weather watches, warnings, and alerts, working with partners in the Air Force as well as international operational forecast services to provide predictions, data, and products on a large variety of space weather phenomena and impacts. In October 2015, the White House Office of Science and Technology Policy released the National Space Weather Strategy (NSWS) and associated Space Weather Action Plan (SWAP) that define how the nation will better forecast, mitigate, and respond to an extreme space weather event. The SWAP defines actions involving multiple federal agencies and mandates coordination and collaboration with academia, the private sector, and international bodies to, among other things, develop and sustain an operational space weather observing system; develop and deploy new models of space weather impacts to critical infrastructure systems; define new mechanisms for the transition of research models to operations and to ensure that the research community is supported for, and has access to, operational model upgrade paths; and to enhance fundamental understanding of space weather through support of research models and observations. The SWAP will guide significant aspects of space weather operational and research activities for the next decade, with opportunities to revisit the strategy in the coming years through the auspices of the National Science and Technology Council.
Landsat: Space Activities for Students
ERIC Educational Resources Information Center
Marks, Steven K.
1979-01-01
An aerospace education activity is described which is suitable for grades 3-12. Students piece together several images from the Landsat satellite to make a mosaic of their state. From the mosaic clear acetate overlay maps can be made relating to such subjects as agriculture, geology, hydrology, or urban planning. (BB)
Active Control of Cryogenic Propellants in Space
NASA Technical Reports Server (NTRS)
Notardonato, William
2011-01-01
A new era of space exploration is being planned. Exploration architectures under consideration require the long term storage of cryogenic propellants in space. This requires development of active control systems to mitigate the effect of heat leak. This work summarizes current state of the art, proposes operational design strategies and presents options for future architectures. Scaling and integration of active systems will be estimated. Ideal long range spacecraft systems will be proposed with Exploration architecture benefits considered.
Measuring segregation: an activity space approach
Shaw, Shih-Lung
2010-01-01
While the literature clearly acknowledges that individuals may experience different levels of segregation across their various socio-geographical spaces, most measures of segregation are intended to be used in the residential space. Using spatially aggregated data to evaluate segregation in the residential space has been the norm and thus individual’s segregation experiences in other socio-geographical spaces are often de-emphasized or ignored. This paper attempts to provide a more comprehensive approach in evaluating segregation beyond the residential space. The entire activity spaces of individuals are taken into account with individuals serving as the building blocks of the analysis. The measurement principle is based upon the exposure dimension of segregation. The proposed measure reflects the exposure of individuals of a referenced group in a neighborhood to the populations of other groups that are found within the activity spaces of individuals in the referenced group. Using the travel diary data collected from the tri-county area in southeast Florida and the imputed racial–ethnic data, this paper demonstrates how the proposed segregation measurement approach goes beyond just measuring population distribution patterns in the residential space and can provide a more comprehensive evaluation of segregation by considering various socio-geographical spaces. PMID:21643546
Measuring segregation: an activity space approach
NASA Astrophysics Data System (ADS)
Wong, David W. S.; Shaw, Shih-Lung
2011-06-01
While the literature clearly acknowledges that individuals may experience different levels of segregation across their various socio-geographical spaces, most measures of segregation are intended to be used in the residential space. Using spatially aggregated data to evaluate segregation in the residential space has been the norm and thus individual's segregation experiences in other socio-geographical spaces are often de-emphasized or ignored. This paper attempts to provide a more comprehensive approach in evaluating segregation beyond the residential space. The entire activity spaces of individuals are taken into account with individuals serving as the building blocks of the analysis. The measurement principle is based upon the exposure dimension of segregation. The proposed measure reflects the exposure of individuals of a referenced group in a neighborhood to the populations of other groups that are found within the activity spaces of individuals in the referenced group. Using the travel diary data collected from the tri-county area in southeast Florida and the imputed racial-ethnic data, this paper demonstrates how the proposed segregation measurement approach goes beyond just measuring population distribution patterns in the residential space and can provide a more comprehensive evaluation of segregation by considering various socio-geographical spaces.
Space station freedom life sciences activities
NASA Technical Reports Server (NTRS)
Taylor, G. R.
1994-01-01
Life sciences activities being planned for Space Station Freedom (SSF) as of Fall 1992 are discussed. Planning for these activities is ongoing. Therefore, this description should be viewed as indicative of the prevailing ideas at one particular time in the SSF development cycle. The proposed contributions of the Canadian Space Agency (CSN) the European Space Agency (ESA), Japan, and the United States are all discussed in detail. In each case, the life sciences goals, and the way in which each partner proposes to achieve their goals, are reviewed.
Canadian Activities in Space Debris Mitigation Technologies
NASA Astrophysics Data System (ADS)
Nikanpour, Darius; Jiang, Xin Xiang; Goroshin, Samuel; Haddad, Emile; Kruzelecky, Roman; Hoa, Suong; Merle, Philippe; Kleiman, Jacob; Gendron, Stephane; Higgins, Andrew; Jamroz, Wes
The space environment, and in particular the Low Earth Orbit (LEO), is becoming increasingly populated with space debris which include fragments of dysfunctional spacecraft parts and materials traveling at speeds up to 15 km per second. These pose an escalating potential threat to LEO spacecraft, the international space station, and manned missions. This paper presents the Canadian activities to address the concerns over space debris in terms of debris mitigation measures and technologies; these include novel spacecraft demise technologies to safely decommission the spacecraft at the end of the mission, integrated self-healing material technologies for spacecraft structures to facilitate self-repair and help maintain the spacecraft structural and thermal performance, hypervelocity ground test capability to predict the impact of space debris on spacecraft performance, and ways of raising awareness within the space community through participation in targeted Science and Technology conferences and international forums.
Space Activities for the Visually Impaired
NASA Astrophysics Data System (ADS)
Ries, J. G.; Baguio, M.
2005-12-01
To a visually impaired person celestial objects or concepts of space exploration are likely to be more abstract than to other people, but they encounter news about the universe through their daily life. A partnership between Texas Space Grant Consortium, The University of Texas at Austin, and the Texas School for the Blind and Visually Impaired provided the opportunity to assist visually impaired students increase their understanding of astronomy and space science. The activities helped visually impaired students activity engage in inquiry-based, hands-on astronomy activities. The experiences provided during the educator workshops, adapted instructional classroom activities, and tactile learning aids will be shared in the hopes that others may be able to incorporate these lessons into their regular teaching activities.
Space based astronomy: Teacher's guide with activities
NASA Technical Reports Server (NTRS)
Rosenberg, Carla B. (Editor); Weiler, Edward; Morrow, Cherilyn; Bacon, Pamela M.; Thorne, Muriel; Blanchard, Paul A.; Howard, Sethane; Pengra, Patricia R.; Brown, Deborah A.; Winrich, Ralph
1994-01-01
This curriculum guide uses hands-on activities to help students and teachers understand the significance of space-based astronomy - astronomical observations made from outer space. The guide contains few of the traditional activities found in many astronomy guides such as constellation studies, lunar phases, and planetary orbits. Instead, it tells the story of why it is important to observe celestial objects from outer space and how to study the entire electromagnetic spectrum. The guide begins with a survey of astronomy related NASA spacecraft. This is followed by a collection of activities in four units: (1) the atmospheric filter; (2) the electromagnetic spectrum; (3) collecting electromagnetic radiation; and (4) down to Earth. A curriculum index identifies the curriculum areas each activity addresses. The guide concludes with a glossary, reference list, a NASA Resources list, and an evaluation card. It is designed for students in grades 5 through 8.
Activities of NICT space weather project
NASA Astrophysics Data System (ADS)
Murata, Ken T.; Nagatsuma, Tsutomu; Watari, Shinichi; Shinagawa, Hiroyuki; Ishii, Mamoru
NICT (National Institute of Information and Communications Technology) has been in charge of space weather forecast service in Japan for more than 20 years. The main target region of the space weather is the geo-space in the vicinity of the Earth where human activities are dominant. In the geo-space, serious damages of satellites, international space stations and astronauts take place caused by energetic particles or electromagnetic disturbances: the origin of the causes is dynamically changing of solar activities. Positioning systems via GPS satellites are also im-portant recently. Since the most significant effect of positioning error comes from disturbances of the ionosphere, it is crucial to estimate time-dependent modulation of the electron density profiles in the ionosphere. NICT is one of the 13 members of the ISES (International Space Environment Service), which is an international assembly of space weather forecast centers under the UNESCO. With help of geo-space environment data exchanging among the member nations, NICT operates daily space weather forecast service every day to provide informa-tion on forecasts of solar flare, geomagnetic disturbances, solar proton event, and radio-wave propagation conditions in the ionosphere. The space weather forecast at NICT is conducted based on the three methodologies: observations, simulations and informatics (OSI model). For real-time or quasi real-time reporting of space weather, we conduct our original observations: Hiraiso solar observatory to monitor the solar activity (solar flare, coronal mass ejection, and so on), domestic ionosonde network, magnetometer HF radar observations in far-east Siberia, and south-east Asia low-latitude ionosonde network (SEALION). Real-time observation data to monitor solar and solar-wind activities are obtained through antennae at NICT from ACE and STEREO satellites. We have a middle-class super-computer (NEC SX-8R) to maintain real-time computer simulations for solar and solar
Activities of the Space Studies Board
NASA Technical Reports Server (NTRS)
1994-01-01
This 1993 annual report of the Space Studies Board of the National research Council (NRC) describes the activities of the Board during a year filled with questions and change in the nation's civil space program. The accounts contained in this report briefly describe the activities of the Board and its committees and sketch out major space research issues. Two major reports are summarized, and the full text of three letter reports is included. Items considered include: (1) robotic missions to explore the Earth, the solar system, and the far reaches of the universe; (2) instability in the human flight program; (3) the redesign of the International Space Station; and (4) federal funding of research in all fields, especially basic research.
Lightweight, Active Optics for Space and Near Space
NASA Astrophysics Data System (ADS)
Wick, D.; Bagwell, B.; Martinez, T.; Payne, D.; Restaino, S.; Romeo, R.
Size, weight, and a lack of adaptability currently hinder the effectiveness of conventional imaging sensors in a number of military applications, including space-based space situational awareness (SSA), intelligence, surveillance, and reconnaissance (ISR), and missile tracking. The development of sensors that are smaller, lighter weight, adaptive, and use less power is critical for the success of future military initiatives. Threat detection systems need the flexibility of a wide FOV for surveillance and situational awareness while simultaneously maintaining high-resolution for target identification and precision tracking from a single, nonmechanical imaging system. Sandia National Laboratories, the Naval Research Laboratory, Narrascape, Inc., and Composite Mirror Applications, Inc. are at the forefront of active optics research, leading the development of active systems for foveated imaging, nonmechanical zoom, phase diversity, and actively enhanced multi-spectral imaging. Increasing the field-of-view, spatial resolution, spectral capability and system magnification have all been demonstrated with active optics. Adding active components to existing systems should significantly enhance capability in a number of military applications, including night vision, remote sensing and surveillance, chemical/biological detection, and large aperture, space-based systems. Deployment costs of large aperture systems in space or near-space are directly related to the weight of the system. In order to minimize the weight of conventional primary mirrors and simultaneously achieve an agile system that is capable of true optical zoom without macroscopic moving parts, we are proposing a revolutionary alternative to conventional telescopes where moving lenses/mirrors and gimbals are replaced with lightweight carbon fiber reinforced polymer (CFRP) variable radius-of-curvature mirrors (VRMs) and MEMS deformable mirrors (DMs). CFRP and MEMS DMs can provide a variable effective focal
Economic benefits of commercial space activities
NASA Technical Reports Server (NTRS)
Stone, Barbara A.
1988-01-01
This paper discusses the current and potential impact on the economy of selected private sector space activities including materials processing in space and satellite communications. Spacehab, a commercially developed and manufactured pressurized metal cylinder which fits in the Shuttle payload bay and connects to the crew compartment is examined along with potential uses of the Shuttle external tank. Private sector upper stage development, the privatization of expendable launch vehicles, and the transfer of NASA technology are discussed.
Environmental Impact Assessment and Space Activities
NASA Astrophysics Data System (ADS)
Viikari, L.
these developments in way or another. In addition to national EIA regulations, there are also international agreements on EIA (i.a. the Espoo Convention) which establish their own EIA systems. In international law of outer space, environmental impact assessment is, however, not a well-established tool. The UN space treaties were drafted during a time when such consideratio ns were still not among the highest ranking items on national agendas. Therefore, these instruments fail to contain provisions regarding impact assessment, and also rest of the environmental content found in them is rather modest. The nearest equivalent to any impact assessment is contained in the Outer Space Treaty Article IX, namely the requirement of prior consultations in case of planned space activity or experiment that might cause "potentially harmful interference" with space activities of other St ates Parties. There also exist some applicable provisions on national level, such as the requirement of "formal assessment" on NASA programs of "[orbital] debris generation potential and debris mitigation options" in NASA Policy for Limiting Orbital Debris Generation (Art. 1.b). Also the national legislation of some space faring countries provides at least for the supply of some kind of information assessing the possible environmental consequences of proposed space activities. For instance, the Russian Statute on Lisencing Space Operations requires that for obtaining a license for space operation in the Russian Federation, the applicant has to supply, i.a. "documents confirming the safety of space operations (including ecological, fire and explosion safety) and the reliability of space equipment'"(Art.5.h). However, such provisions are obviously not enough for ensuring effective international regulation of the issue. The goal of this paper is to consider the usefulness of international environmental impact assessment for space activities. The space environment, however, is a unique arena in many ways
Activities of the Space Studies Board
NASA Technical Reports Server (NTRS)
1994-01-01
Since its founding as the Space Science Board in 1958, the Space Studies Board has provided independent external scientific and technical advice on the nation's civil space program. This 1991 Annual Report of the SSB and its committees represents the first of its kind. The report contains a summary of the board's meetings, complete texts of letter reports, executive summaries of full reports issued during the year, and congressional testimony. It is intended to serve as a ready reference to board activities and advisory reports in 1991.
Economic benefits of commercial space activities
NASA Astrophysics Data System (ADS)
Stone, Barbara A.
Space is not only an endless frontier for exploration, but also a potentially rich arena for profitable commerce to benefit all mankind. Access to the unique environment of space provides opportunities for unprecedented kinds of research to develop new products and services. This research can lead to commercially viable enterprises, which will become permanent businesses, which will provide good jobs for workers, pay taxes to their governments, and return dividends to their investors. Seeking superior products and processes is vital if the economy is to grow and prosper. This paper discusses the current and potential impact on the economy of selected private sector space activities.
Near-space airships against terrorist activities
NASA Astrophysics Data System (ADS)
Kesenek, Ceylan
2014-06-01
Near-space is a region surrounding the earth which is too dense for a satellite to fly and also too thin for air breathing vehicles to fly. The near-space region which is located between 65,000 and 325,000 feet is really underutilized despite its unique potential. Near-Space airships can be used to exploit the potential of near space. Such a system can supply not only a great deal of information using ISR (Intelligence Surveillance Reconnaissance) sensors on board but also serve as a communication/data relay. Airships used in near space can cover a very wide footprint area for surveillance missions. Free of orbital mechanics these near-space assets can continue its mission for long period of time with a persistence of days and months. These assets can provide persistent intelligence for fight against terrorist activities. Terrorism is a non-state threat and doesn't have a static hierarchical structure. To fight against such an adversary an overwhelming intelligence activity must be applied. Therefore, intelligence collection and surveillance missions play a vital role in counter terrorism. Terrorists use asymmetric means of threat that require information superiority. In this study exploitation of near space by airships is analyzed for fight against terrorism. Near-space airships are analyzed according to the operational effectiveness, logistic structure and cost. Advantages and disadvantages of airships are argued in comparison with satellites and airplanes. As a result, by bridging the gap between the air and space, nearspace airships are considered to be the most important asset of warfighter especially with its operational effectiveness.
Radiation protection for manned space activities
NASA Technical Reports Server (NTRS)
Jordan, T. M.
1983-01-01
The Earth's natural radiation environment poses a hazard to manned space activities directly through biological effects and indirectly through effects on materials and electronics. The following standard practices are indicated that address: (1) environment models for all radiation species including uncertainties and temporal variations; (2) upper bound and nominal quality factors for biological radiation effects that include dose, dose rate, critical organ, and linear energy transfer variations; (3) particle transport and shielding methodology including system and man modeling and uncertainty analysis; (4) mission planning that includes active dosimetry, minimizes exposure during extravehicular activities, subjects every mission to a radiation review, and specifies operational procedures for forecasting, recognizing, and dealing with large solar flaes.
Edible Earth and Space Science Activities
NASA Astrophysics Data System (ADS)
Lubowich, D.; Shupla, C.
2014-07-01
In this workshop we describe using Earth and Space Science demonstrations with edible ingredients to increase student interest. We show how to use chocolate, candy, cookies, popcorn, bagels, pastries, Pringles, marshmallows, whipped cream, and Starburst candy for activities such as: plate tectonics, the interior structure of the Earth and Mars, radioactivity/radioactive dating of rocks and stars, formation of the planets, lunar phases, convection, comets, black holes, curvature of space, dark energy, and the expansion of the Universe. In addition to creating an experience that will help students remember specific concepts, edible activities can be used as a formative assessment, providing students with the opportunity to create something that demonstrates their understanding of the model. The students often eat the demonstrations. These demonstrations are an effective teaching tool for all ages, and can be adapted for cultural, culinary, and ethnic differences among the students.
BOOK REVIEW: Physics of Space Plasma Activity
NASA Astrophysics Data System (ADS)
Cramer, N. F.
2007-11-01
This book provides a timely review of our present understanding of plasma phenomena in magnetized terrestrial and solar space plasmas. The author's emphasis is on the fluid and particle modeling and interpretation of observed active processes in space plasmas, i.e. `the physical background of large plasma eruptions in space'. It is somewhat alarming for a plasma physicist to read that an emphasis on processes in spatially inhomogeneous plasmas means that the work `... excludes a considerable fraction of the available methods in space plasma physics, such as the theory of waves, instabilities and wave particle interactions on a homogeneous background', particularly in light of the fact that much of our knowledge of these plasmas is derived from observations of such waves. However, it is clear on reading the book that such a restriction is not a disadvantage, but allows the author to concentrate on the main theme of the book, namely the use of fluid and particle pictures to model the equilibrium and active states of space plasmas. There are many other books which cover the wave aspects of space plasmas, and would complement this book. The book's coverage is based on the extensive and profound research of the author and his colleagues in the area of fluid and particle modeling of space plasma structures. After an introduction to the physical setting of active plasmas, and a necessarily concise, but effective, discussion of the fluid and particle models to be used, the steady states of the magnetized plasmas of interest are treated, including the magnetosphere, solar plasmas and current sheets. Next the dynamics of unstable states is covered, including MHD and tearing instabilities, and nonlinear aspects, with a detailed discussion of magnetic reconnection. Finally, the models are applied to magnetospheric and solar observations. The book is attractively written and produced, and this reviewer managed to find a minimum number of errors. A particularly attractive
Large active retrodirective arrays for space applications
NASA Technical Reports Server (NTRS)
Chernoff, R. C.
1979-01-01
An active retrodirective array (ARA) transmits a beam toward the apparent source of an illuminating signal called the pilot. The term active implies that the array produces, not merely reflects, RF power. Retrodirectivity is achieved by retransmitting from each element of the array a signal whose phase is the conjugate of that received by the element. The problem of supplying the correct phase reference to the phase conjugation circuit (PCC) is solved by central phasing. A new form of central phasing suitable for very large arrays is outlined. ARAs may serve simultaneously as transmitting and receiving satellite antennas for space applications. Precision pointing and input-output isolation is provided by exact frequency-translating PCCs. A two-element ARA breadboard has been built and tested.
U.S. commercial space activities - Returning the U.S. to preeminence in space
NASA Technical Reports Server (NTRS)
Stone, Barbara A.
1987-01-01
The current status of NASA's activities related to the commercial development of space is reviewed with particular reference to the emerging new commercial space activities and the post-Challenger policy developments affecting space commerce. The discussion covers the development of U.S. private sector launching capabilities, cooperative agreements with the private sector, the NASA technology utilization program, the technology applications activities of the Office of Commercial Programs, and the activities of the Centers for the Commercial Development of Space program.
Development of a space activity suit
NASA Technical Reports Server (NTRS)
Annis, J. F.; Webb, P.
1971-01-01
The development of a series of prototype space activity suit (SAS) assemblies is discussed. The SAS is a new type of pressure suit designed especially for extravehicular activity. It consists of a set of carefully tailored elastic fabric garments which have been engineered to supply sufficient counterpressure to the body to permit subjects to breath O2 at pressures up to 200 mm Hg without circulatory difficulty. A closed, positive pressure breathing system (PPBS) and a full bubble helmet were also developed to complete the system. The ultimate goal of the SAS is to improve the range of activity and decrease the energy cost of work associated with wearing conventional gas filled pressure suits. Results are presented from both laboratory (1 atmosphere) and altitude chamber tests with subjects wearing various SAS assemblies. In laboratory tests lasting up to three hours, the SAS was worn while subjects breathed O2 at pressures up to 170 mm Hg without developing physiological problems. The only physiological symptoms apparent were a moderate tachycardia related to breathing pressures above 130 mm Hg, and a small collection of edema fluid in the hands. Both problems were considered to be related to areas of under-pressurization by the garments. These problems, it is suggested, can ultimately be corrected by the development of new elastic fabrics and tailoring techniques. Energy cost of activity, and mobility and dexterity of subjects in the SAS, were found to be superior to those in comparable tests on subjects in full pressure suits.
Actively controlled thin-shell space optics
NASA Astrophysics Data System (ADS)
Denoyer, Keith K.; Flint, Eric M.; Main, John A.; Lindler, Jason E.
2003-08-01
Increasingly, scientific and military missions require the use of space-based optical systems. For example, new capabilities are required for imaging terrestrial like planets, for surveillance, and for directed energy applications. Given the difficulties in producing and launching large optics, it is doubtful that refinements of conventional technology will meet future needs, particularly in a cost-effective manner. To meet this need, recent research has been investigating the feasibility of a new class of ultra-lightweight think-skin optical elements that combine recent advances in lightweight thermally formed materials, active materials, and novel sensing and control architectures. If successful, the approach may lead to an order of magnitude reduction in space optics areal density, improved large scale manufacturing capability, and dramatic reductions in manufacturing and launch costs. In a recent effort, a one meter thin-film mirror like structure was fabricated. This paper provides an overview of tools used to model and simulate this structure as well as results from structural dynamic testing. In addition, progress in the area of non-contact global shape control using smart materials is presented.
NASA Astrophysics Data System (ADS)
Francés-Monerris, Antonio; Segarra-Martí, Javier; Merchán, Manuela; Roca-Sanjuán, Daniel
2015-12-01
Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonical nucleobases fragmentations of N-H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N-H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π1- and π2- states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.
Francés-Monerris, Antonio; Segarra-Martí, Javier; Merchán, Manuela; Roca-Sanjuán, Daniel
2015-12-07
Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonical nucleobases fragmentations of N–H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N–H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π{sub 1}{sup −} and π{sub 2}{sup −} states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.
Space Industrialization: Manufacturing and Construction Activities. Part 2.
ERIC Educational Resources Information Center
Story, Charles H.
1983-01-01
Discusses how space industrialization will provide direct benefits for our nation and will transfer technology to the many diverse areas of human activity. Examples are the development of the Space Shuttle, the Space Studies Institute, and the LS Society (advocates for colonizing space). (NRJ)
Self-consistent-field treatment of the dissociation of bound molecules in solution
NASA Astrophysics Data System (ADS)
Galindo, Carlos E.; Sokoloff, J. B.
1993-10-01
We present calculations of the dissociation of hydrogen-bonded molecules in solution, using a mean-field theory based on a variational method [N.R. Werthamer, in Rare Gas Solids, edited by M. L. Klein and J. A. Venables (Academic, New York, 1976), Vol. I, Chap. V]. The solvent is accounted for by a dielectric constant, and the effect of salt ions in solution on hydrogen bonding is treated by means of Soumpasis's potential of mean force [D. M. Soumpasis, Proc. Natl. Acad. Sci. USA 81, 5116 (1984)]. At high concentrations, the effect of salt ions on the interaction is dominated by an effective temperature-dependent interaction, which results from a position-dependent term in the entropy resulting from the hard-core volume exclusion. In addition to describing the dissociation transition, this procedure provides the temperature and electrolyte-concentration dependence of the vibrational spectrum. The sample calculation by Gao and Prohofsky [J. Chem. Phys. 80, 2242 (1984)] of two ammonia molecules bound together by a hydrogen bond in a vacuum is reconsidered in an ionic solution. Our method is also applied to the treatment of the hydrogen-bond dissociation of a pair of water molecules and of a hydrogen-bonded pair of negative point-charge ions. The latter is intended as a simple model for the dissociation of a single hydrogen-bonded base-pair unit of a DNA double helix.
Electron Pumping under Non-Markovian Dissipation: The Role of the Self-Consistent Field
NASA Astrophysics Data System (ADS)
Grossmann, Frank; Sakurai, Atsunori; Tanimura, Yoshitaka
2016-03-01
Focusing on electron transport through a periodically driven resonant tunneling diode, we study the generation of a non-vanishing dc-current by applying symmetry breaking external ac fields with phase difference φ in a statically unbiased system. The effect of an environment is investigated using the system-bath Hamiltonian represented by the electron system coupled to harmonic oscillator modes with a Drude-Lorentz spectral density. To carry out simulations, we use the hierarchal equations of motion approach in the Wigner representation including a self-consistently constructed electric field that is determined from the electron distribution using the Poisson equation. We show that the maximal pumping current at a phase difference near φ = π/2 is strongly influenced by the system-bath coupling strength. The effect of dissipation is diminished if the self-consistent part of the potential is ignored.
The valence-bond self-consistent field method (VB-SCF): Theory and test calculations
NASA Astrophysics Data System (ADS)
van Lenthe, J. H.; Balint-Kurti, G. G.
1983-05-01
A new and very general form of valence-bond theory is described. In this theory the molecular wave function is written as any desired linear combination of valence-bond structures, and the nonorthogonal orbitals used in the construction of the valence-bond structures are allowed to distort to their optimal shapes. The orbital optimization is achieved through successive transformations of an orbital basis. The theory of the method is based on an extension of the ``generalized Brillouin theorem'' which is presented in the text. The new VB-SCF method is a generalization of the molecular orbital MC-SCF method to permit the use of nonorthogonal orbitals. It, therefore, encompasses the MC-SCF method as a restricted subclass. Several different forms of restriction may be imposed on the orbitals and on the optimization procedures. One of these only allows orbitals centered on the same atom to mix during optimization and in this way generates optimal hybrid orbitals, which it is expected will prove to be of particular interest in providing simple qualitative descriptions of the chemical bond. Test calculations are presented for LiH, He+2, and for the ground-state potential energy curve of OH. The VB-SCF wave function and optimized orbitals may be used as a starting point for the construction of a larger multistructure valence-bond wave function which we term a VB-CI function. The VB-SCF and VB-CI results presented in the paper show that the method is capable of yielding very accurate molecular potential energy curves.
Francisco, Juliano B; Martínez, José Mario; Martínez, Leandro
2004-12-01
As far as more complex systems are being accessible for quantum chemical calculations, the reliability of the algorithms used becomes increasingly important. Trust-region strategies comprise a large family of optimization algorithms that incorporates both robustness and applicability for a great variety of problems. The objective of this work is to provide a basic algorithm and an adequate theoretical framework for the application of globally convergent trust-region methods to electronic structure calculations. Closed shell restricted Hartree-Fock calculations are addressed as finite-dimensional nonlinear programming problems with weighted orthogonality constraints. A Levenberg-Marquardt-like modification of a trust-region algorithm for constrained optimization is developed for solving this problem. It is proved that this algorithm is globally convergent. The subproblems that ensure global convergence are easy-to-compute projections and are dependent only on the structure of the constraints, thus being extendable to other problems. Numerical experiments are presented, which confirm the theoretical predictions. The structure of the algorithm is such that accelerations can be easily associated without affecting the convergence properties. PMID:15634038
Energy regeneration model of self-consistent field of electron beams into electric power*
NASA Astrophysics Data System (ADS)
Kazmin, B. N.; Ryzhov, D. R.; Trifanov, I. V.; Snezhko, A. A.; Savelyeva, M. V.
2016-04-01
We consider physic-mathematical models of electric processes in electron beams, conversion of beam parameters into electric power values and their transformation into users’ electric power grid (onboard spacecraft network). We perform computer simulation validating high energy efficiency of the studied processes to be applied in the electric power technology to produce the power as well as electric power plants and propulsion installation in the spacecraft.
Modeling helical polymer brushes using self-consistent field theory (SCFT)
NASA Astrophysics Data System (ADS)
Mahalik, Jyoti; Sumpter, Bobby; Kumar, Rajeev
We investigate structure of helical polymer brushes in terms of segment density distribution and local helical ordering using SCFT. A flexible chain model with vector potential was used to model liquid crystalline-like ordering in the brushes. The effects of surface grafting density, polymer molecular weight and the solvent quality on the brush structure were investigated. For densely grafted polymer brushes or the brushes made up of high molecular weight polymers, immersed in good quality solvent, stronger orientational ordering was found near the edge of the brushes (i.e., far from the grafting surface). Furthermore, an increase in the orientational ordering near the grafted end was found with decrease in solvent quality or decrease in molecular weight and decrease in surface grafting density. Computer Science and Mathematics Division, Oak Ridge National Laboratory.
7. LESLIE WICKMAN, EVA (EXTRA VEHICULAR ACTIVITIES) SPECIALIST, IN SPACE ...
7. LESLIE WICKMAN, EVA (EXTRA VEHICULAR ACTIVITIES) SPECIALIST, IN SPACE SUIT AFTER TESTING IN NEUTRAL BUOYANCY TANK. AVERAGE COST OF SUIT IS $1,000,000. - Marshall Space Flight Center, Neutral Buoyancy Simulator Facility, Rideout Road, Huntsville, Madison County, AL
International Space Station (ISS) Risk Reduction Activities
NASA Technical Reports Server (NTRS)
Fodroci, Michael
2011-01-01
As the assembly of the ISS nears completion, it is worthwhile to step back and review some of the actions pursued by the Program in recent years to reduce risk and enhance the safety and health of ISS crewmembers, visitors, and space flight participants. While the ISS requirements and initial design were intended to provide the best practicable levels of safety, it is always possible to reduce risk -- given the determination and commitment to do so. The following is a summary of some of the steps taken by the ISS Program Manager, by our International Partners, by hardware and software designers, by operational specialists, and by safety personnel to continuously enhance the safety of the ISS. While decades of work went into developing the ISS requirements, there are many things in a Program like the ISS that can only be learned through actual operational experience. These risk reduction activities can be divided into roughly three categories: (1) Areas that were initially noncompliant which have subsequently been brought into compliance or near compliance (i.e., Micrometeoroid and Orbital Debris [MMOD] protection, acoustics) (2) Areas where initial design requirements were eventually considered inadequate and were subsequently augmented (i.e., Toxicity Level 4 materials, emergency hardware and procedures) (3) Areas where risks were initially underestimated, and have subsequently been addressed through additional mitigation (i.e., Extravehicular Activity [EVA] sharp edges, plasma shock hazards) Due to the hard work and cooperation of many parties working together across the span of nearly a decade, the ISS is now a safer and healthier environment for our crew, in many cases exceeding the risk reduction targets inherent in the intent of the original design. It will provide a safe and stable platform for utilization and discovery.
Aeronautics and space report of the president, 1974 activities
NASA Technical Reports Server (NTRS)
1975-01-01
The U.S. Government activities for 1974 in aeronautics and space are presented. Significant contributions toward the fulfillment of the nation's goals in space and aeronautics are covered, including application of space systems and technology to beneficial uses on earth, exploration of space and increase of scientific knowledge, development of improved space systems and technology, international cooperation, and advancement of civil and military aeronautics. Also in 1974, space activities in the private sector expanded to provide additional services to the public. The accomplishments are summarized.
Aeronautics and space report of the President, 1982 activities
NASA Technical Reports Server (NTRS)
1983-01-01
Achievements of the space program are summerized in the area of communication, Earth resources, environment, space sciences, transportation, aeronautics, and space energy. Space program activities of the various deprtments and agencies of the Federal Government are discussed in relation to the agencies' goals and policies. Records of U.S. and world spacecraft launchings, successful U.S. launches for 1982, U.S. launched applications and scientific satellites and space probes since 1975, U.S. and Soviet manned spaceflights since 1961, data on U.S. space launch vehicles, and budget summaries are provided. The national space policy and the aeronautical research and technology policy statements are included.
Telerobotic activities at Johnson Space Center
NASA Technical Reports Server (NTRS)
Price, Charles R.
1989-01-01
The Johnson Space Center telerobotic efforts span three major thrusts: (1) sustaining and expanding the capability of the Shuttle manipulator; (2) developing and integrating the multiple telerobotic system of the Space Station; and (3) fostering and applying research in all areas of telerobotics technology within the government, private, and academic sectors.
Activities of the Center for Space Construction
NASA Technical Reports Server (NTRS)
1993-01-01
The Center for Space Construction (CSC) at the University of Colorado at Boulder is one of eight University Space Engineering Research Centers established by NASA in 1988. The mission of the center is to conduct research into space technology and to directly contribute to space engineering education. The center reports to the Department of Aerospace Engineering Sciences and resides in the College of Engineering and Applied Science. The college has a long and successful track record of cultivating multi-disciplinary research and education programs. The Center for Space Construction is prominent evidence of this record. At the inception of CSC, the center was primarily founded on the need for research on in-space construction of large space systems like space stations and interplanetary space vehicles. The scope of CSC's research has now evolved to include the design and construction of all spacecraft, large and small. Within this broadened scope, our research projects seek to impact the underlying technological basis for such spacecraft as remote sensing satellites, communication satellites, and other special purpose spacecraft, as well as the technological basis for large space platforms. The center's research focuses on three areas: spacecraft structures, spacecraft operations and control, and regolith and surface systems. In the area of spacecraft structures, our current emphasis is on concepts and modeling of deployable structures, analysis of inflatable structures, structural damage detection algorithms, and composite materials for lightweight structures. In the area of spacecraft operations and control, we are continuing our previous efforts in process control of in-orbit structural assembly. In addition, we have begun two new efforts in formal approach to spacecraft flight software systems design and adaptive attitude control systems. In the area of regolith and surface systems, we are continuing the work of characterizing the physical properties of lunar
Activity Space Environment and Dietary and Physical Activity Behaviors: A Pilot Study
Zenk, Shannon N.; Schulz, Amy J.; Matthews, Stephen A.; Odoms-Young, Angela; Wilbur, JoEllen; Wegrzyn, Lani; Gibbs, Kevin; Braunschweig, Carol; Stokes, Carmen
2011-01-01
This study examined relationships among individual demographics, environmental features (e.g., fast food outlet density, park land use) of residential neighborhoods and activity spaces, and obesity-related behaviors (diet, physical activity). Participants’ movement was tracked for seven days using global positioning systems (GPS). Two activity space measures (one standard deviation ellipse, daily path area) were derived from the GPS data. Activity spaces were generally larger than residential neighborhoods; environmental features of residential neighborhoods and activity spaces were weakly associated; and some activity space environmental features were related to dietary behaviors. Activity spaces may provide new insights into environmental influences on obesity-related behaviors. PMID:21696995
Space station group activities habitability module study
NASA Technical Reports Server (NTRS)
Nixon, David
1986-01-01
This study explores and analyzes architectural design approaches for the interior of the Space Station Habitability Module (originally defined as Habitability Module 1 in Space Station Reference Configuration Decription, JSC-19989, August 1984). In the Research Phase, architectural program and habitability design guidelines are specified. In the Schematic Design Phase, a range of alternative concepts is described and illustrated with drawings, scale-model photographs and design analysis evaluations. Recommendations are presented on the internal architectural, configuration of the Space Station Habitability Module for such functions as the wardroom, galley, exercise facility, library and station control work station. The models show full design configurations for on-orbit performance.
Individualized Instruction in Science, Earth Space Project, Learning Activities Package.
ERIC Educational Resources Information Center
Kuczma, R. M.
Learning Activity Packages (LAP) relating to the earth and space are presented for use in sampling a new type of learning for a whole year. Eighteen topics are incorporated into five units: (1) introduction to individualized learning, (2) observation versus interpretation, (3) chemistry in the space age, (4) the space age interdisciplines, and (5)…
Space Adaptation of Active Mirror Segment Concepts
NASA Technical Reports Server (NTRS)
Ames, Gregory H.
1999-01-01
This report summarizes the results of a three year effort by Blue Line Engineering Co. to advance the state of segmented mirror systems in several separate but related areas. The initial set of tasks were designed to address the issues of system level architecture, digital processing system, cluster level support structures, and advanced mirror fabrication concepts. Later in the project new tasks were added to provide support to the existing segmented mirror testbed at Marshall Space Flight Center (MSFC) in the form of upgrades to the 36 subaperture wavefront sensor. Still later, tasks were added to build and install a new system processor based on the results of the new system architecture. The project was successful in achieving a number of important results. These include the following most notable accomplishments: 1) The creation of a new modular digital processing system that is extremely capable and may be applied to a wide range of segmented mirror systems as well as many classes of Multiple Input Multiple Output (MIMO) control systems such as active structures or industrial automation. 2) A new graphical user interface was created for operation of segmented mirror systems. 3) The development of a high bit rate serial data loop that permits bi-directional flow of data to and from as many as 39 segments daisy-chained to form a single cluster of segments. 4) Upgrade of the 36 subaperture Hartmann type Wave Front Sensor (WFS) of the Phased Array Mirror, Extendible Large Aperture (PAMELA) testbed at MSFC resulting in a 40 to 5OX improvement in SNR which in turn enabled NASA personnel to achieve many significant strides in improved closed-loop system operation in 1998. 5) A new system level processor was built and delivered to MSFC for use with the PAMELA testbed. This new system featured a new graphical user interface to replace the obsolete and non-supported menu system originally delivered with the PAMELA system. The hardware featured Blue Line's new stackable
NASA Technical Reports Server (NTRS)
Doherty, Michael P.
2002-01-01
The Physics of Colloids in Space (PCS) experiment is a Microgravity Fluids Physics investigation that is presently located in an Expedite the Process of Experiments to Space Station (EXPRESS) Rack on the International Space Station. PCS was launched to the International Space Station on April 19, 2001, activated on May 31, 2001, and will continue to operate about 90 hr per week through May 2002.
Space Activism as an Epiphanic Belief System
NASA Technical Reports Server (NTRS)
Mendell, Wendell
2006-01-01
Years of interaction with young people in the space industry and in space activists groups led to my observation that many such individuals can cite a quite specific life event that triggered a life-long interest in or commitment to creating a space future. I am particularly intrigued by parallels between such experiences and the phenomenon of epiphanic experiences among committed Christians. I see analogies between the puzzlement among space activists and among Christian groups as to the reasons for so many people being "unbelievers." At a small international meeting on lunar exploration in 2003, I heard two separate lunch speakers cite such personal experiences. At the beginning of a break in that meeting, I grabbed the microphone from the chairman and asked each person to write down on a pad by his chair whether or not he (or she) had experienced a specific event that led to their involvement in space. If the answer was positive, I asked for a brief narrative, for their age at the time, and for their current age. I received 53 submissions, 20% of which simply stated that their involvement in space exploration was happenstance. (Apollo astronaut John Young was among these.) The other 80% of the submissions had specific stories. The ages at the time of the epiphany ranged from 4 to 47; and their current ages ranged from 22 to 78. I will present a high-level characterization of these inputs. Interest in space exploration as a form of belief system is consistent with choosing NASA goals for the purpose of inspiration and with phenomena such as the "Overview Effect". More research might explore what form the transcendent experience takes and whether it might be associated with feelings of universal connection such as the noosphere or "The Force". From a pragmatic point of view, outreach strategies for exploration should focus on giving individuals access to personal, potentially transformational experiences as opposed to astronaut talks at civic clubs.
Aeronautics and Space Report of the President: 1975 Activities.
ERIC Educational Resources Information Center
National Aeronautics and Space Administration, Washington, DC.
This report, submitted to the Congress by President Ford in accordance with the National Aeronautics and Space Act of 1958, summarizes the United States' space and aeronautics activities for the year 1975. Detailed summaries of the activities of the following governmental departments or agencies are provided: National Aeronautics and Space…
Qualitative GIS and the Visualization of Narrative Activity Space Data
Mennis, Jeremy; Mason, Michael J.; Cao, Yinghui
2012-01-01
Qualitative activity space data, i.e. qualitative data associated with the routine locations and activities of individuals, are recognized as increasingly useful by researchers in the social and health sciences for investigating the influence of environment on human behavior. However, there has been little research on techniques for exploring qualitative activity space data. This research illustrates the theoretical principles of combining qualitative and quantitative data and methodologies within the context of GIS, using visualization as the means of inquiry. Through the use of a prototype implementation of a visualization system for qualitative activity space data, and its application in a case study of urban youth, we show how these theoretical methodological principles are realized in applied research. The visualization system uses a variety of visual variables to simultaneously depict multiple qualitative and quantitative attributes of individuals’ activity spaces. The visualization is applied to explore the activity spaces of a sample of urban youth participating in a study on the geographic and social contexts of adolescent substance use. Examples demonstrate how the visualization may be used to explore individual activity spaces to generate hypotheses, investigate statistical outliers, and explore activity space patterns among subject subgroups. PMID:26190932
Low-cost Active Structural Control Space Experiment (LASC)
NASA Technical Reports Server (NTRS)
Robinett, Rush; Bukley, Angelia P.
1992-01-01
The DOE Lab Director's Conference identified the need for the DOE National Laboratories to actively and aggressively pursue ways to apply DOE technology to problems of national need. Space structures are key elements of DOD and NASA space systems and a space technology area in which DOE can have a significant impact. LASC is a joint agency space technology experiment (DOD Phillips, NASA Marshall, and DOE Sandia). The topics are presented in viewgraph form and include the following: phase 4 investigator testbed; control of large flexible structures in orbit; INFLEX; Controls, Astrophysics; and structures experiments in space; SARSAT; and LASC mission objectives.
Autonomous Motion Learning for Intra-Vehicular Activity Space Robot
NASA Astrophysics Data System (ADS)
Watanabe, Yutaka; Yairi, Takehisa; Machida, Kazuo
Space robots will be needed in the future space missions. So far, many types of space robots have been developed, but in particular, Intra-Vehicular Activity (IVA) space robots that support human activities should be developed to reduce human-risks in space. In this paper, we study the motion learning method of an IVA space robot with the multi-link mechanism. The advantage point is that this space robot moves using reaction force of the multi-link mechanism and contact forces from the wall as space walking of an astronaut, not to use a propulsion. The control approach is determined based on a reinforcement learning with the actor-critic algorithm. We demonstrate to clear effectiveness of this approach using a 5-link space robot model by simulation. First, we simulate that a space robot learn the motion control including contact phase in two dimensional case. Next, we simulate that a space robot learn the motion control changing base attitude in three dimensional case.
The Global Space Geodesy Network: Activities Underway
NASA Astrophysics Data System (ADS)
Pearlman, Michael R.; Ipatov, Alexander; Long, James; Ma, Chopo; Merkowitz, Stephen; Neilan, Ruth; Noll, Carey; Pavlis, Erricos; Shargorodsky, Victor; Stowers, David; Wetzel, Scott
2014-05-01
Several initiatives are underway that should make substantial improvement over the next decade to the international space geodesy network as the international community works toward the GGOS 2020 goal of 32 globally distributed Core Sites with co-located VLBI, SLR, GNSS and DORIS. The Russian Space Agency and the Russian Academy of Sciences are moving forward with an implementation of six additional SLR systems and a number of GNSS receivers to sites outside Russia to expand GNSS tracking and support GGOS. The NASA Space Geodesy program has completed its prototype development phase and is now embarking on an implementation phase that is planning for deployment of 6 - 10 core sites in key geographic locations to support the global network. Additional sites are in the process of implementation in Europe and Asia. Site evaluation studies are in progress, looking at some new potential sites and there are ongoing discussions for partnership arrangements with interested agencies for new sites in South America and Africa. Work continues on the site layout design to avoid RF interference issues among co-located instruments and with external communications and media system. The placement of new and upgraded sites is guided by appropriate Observing System Simulation Experiments (OSSEs) conducted under the support of the interested international agencies. The results will help optimize the global distribution of core geodetic observatories and they will lead to the improvement of the data products from the future network. During this effort it is also recognized that co-located sites with less than the full core complement will continue to play an important and critical role in filling out the global network and strengthening the connection among the techniques. This talk will give an update on the current state of expansion of the global network and the projection for the network configuration that we forecast over the next 10 years.
Aeronautics and space report of the President, 1983 activities
NASA Technical Reports Server (NTRS)
1984-01-01
Achievements in communication; space science; space transportation; aeronautics; and Earth resources and environment are summarized. Activities of the various Federal agencies and cooperation with NASA in these areas are described. The Presidential policy announcement on the endorsement of commercial operation of expendable launch vehicles is included. Tables show, the space activities budget; a historical budget summary, U.S. space launch vehicles; U.S. and Soviet manned spaceflights, 1961 to 1983; U.S. launched space probes, 1975 to 1983; U.S. launched scientific and applications satellites, 1978 to 1983; the U.S. spacecraft record; the world record of space launches successful in attaining Earth orbit or beyond; and successful U.S. launchings for 1983.
Vehicle Engineering Development Activities at the Marshall Space Flight Center
NASA Technical Reports Server (NTRS)
Fisher, Mark F.; Champion, Robert H., Jr.
1999-01-01
New initiatives in the Space Transportation Directorate at the Marshall Space Flight Center include an emphasis on Vehicle Engineering to enhance the strong commitment to the Directorate's projects in the development of flight hardware and flight demonstrators for the advancement of space transportation technology. This emphasis can be seen in the activities of a newly formed organization in the Transportation Directorate, The Vehicle Subsystems Engineering Group. The functions and type of activities that this group works on are described. The current projects of this group are outlined including a brief description of the status and type of work that the group is performing. A summary section is included to describe future activities.
Marshall Space Flight Center ECLSS technology activities
NASA Technical Reports Server (NTRS)
Wieland, Paul
1990-01-01
Viewgraphs on Environmental Control and Life Support System (ECLSS) technology activities are presented. Topics covered include: analytical development; ECLSS modeling approach; example of water reclamation modeling needs; and hardware development and testing.
Reorganization of the FSU space program and its influence on worldwide space activities
NASA Astrophysics Data System (ADS)
Tarasenko, Maksim V.
1993-10-01
The paper examines changes in the organization of the former Soviet space program, current program status, and priorities, and analyzes the impact of these changes on world space activities. It is shown that after the breakup of the USSR Russia took over general responsibility for Soviet space activity. Space program management is being reorganized to split military and civil activities and to introduce a system of checks and balances. Attempts are being made to diversify the use of military space systems for civil application, including global environmental problems. Economic problems in the former Soviet republics and political tensions between them force them to search for the cooperation with the West. With a balanced Western response this trend could provide long-term mutual benefits.
A simulation system for Space Station extravehicular activity
NASA Technical Reports Server (NTRS)
Marmolejo, Jose A.; Shepherd, Chip
1993-01-01
America's next major step into space will be the construction of a permanently manned Space Station which is currently under development and scheduled for full operation in the mid-1990's. Most of the construction of the Space Station will be performed over several flights by suited crew members during an extravehicular activity (EVA) from the Space Shuttle. Once fully operational, EVA's will be performed from the Space Station on a routine basis to provide, among other services, maintenance and repair operations of satellites currently in Earth orbit. Both voice recognition and helmet-mounted display technologies can improve the productivity of workers in space by potentially reducing the time, risk, and cost involved in performing EVA. NASA has recognized this potential and is currently developing a voice-controlled information system for Space Station EVA. Two bench-model helmet-mounted displays and an EVA simulation program have been developed to demonstrate the functionality and practicality of the system.
Updates on CCMC Activities and GSFC Space Weather Services
NASA Technical Reports Server (NTRS)
Zhengm Y.; Hesse, M.; Kuznetsova, M.; Pulkkinen, A.; Rastaetter, L.; Maddox, M.; Taktakishvili, A.; Berrios, D.; Chulaki, A.; Lee, H.; Macneice, P.; Mays, L.; Mendoza, A. M.; Mullinix, R.
2011-01-01
In this presentation, we provide updates on CCMC modeling activities, CCMC metrics and validation studies, and other CCMC efforts. In addition, an overview of GSFC Space Weather Services (a sibling organization to the Community Coordinated Modeling Center) and its products/capabilities will be given. We show how some of the research grade models, if running in an operational mode, can help address NASA's space weather needs by providing forecasting/now casting capabilities of significant space weather events throughout the solar system.
Weather support activities for the Space Shuttle
NASA Astrophysics Data System (ADS)
Rigdon, Gerald G.
The work of the Spaceflight Meteorology Group (SMG) at the Mission Control Center (MCC) at the Johnson Space Center (JSC) is discussed. The primary function of the SMG is to provide operational meteorological support to the MCC. SMG meteorologists have the final responsibility for all weather forecasts and meteorological advice used by the MCC. This responsibility includes mission planning, launch-abort-site decisions (which could delay a launch), emergency landing prior to the normal end of mission, and the normal end-of-mission forecast. Another SMG function is computer system management, which involves the node management of the JSC Meteorological Interactive Data Display system. Weather flight rules, mission planning and training support, on-orbit and end-of-mission support, and equipment and data sources are also discussed.
CFD Modeling Activities at the NASA Stennis Space Center
NASA Technical Reports Server (NTRS)
Allgood, Daniel
2007-01-01
A viewgraph presentation on NASA Stennis Space Center's Computational Fluid Dynamics (CFD) Modeling activities is shown. The topics include: 1) Overview of NASA Stennis Space Center; 2) Role of Computational Modeling at NASA-SSC; 3) Computational Modeling Tools and Resources; and 4) CFD Modeling Applications.
Distributed active control of large flexible space structures
NASA Technical Reports Server (NTRS)
Nguyen, C. C.; Baz, A.
1986-01-01
This progress report summarizes the research work performed at the Catholic University of America on the research grant entitled Distributed Active Control of Large Flexible Space Structures, funded by NASA/Goddard Space Flight Center, under grant number NAG5-749, during the period of March 15, 1986 to September 15, 1986.
Space-Based Astronomy: A Teacher's Guide with Activities.
ERIC Educational Resources Information Center
National Aeronautics and Space Administration, Washington, DC.
This curriculum guide uses hands-on activities to help grade 5-8 students and teachers understand the significance of space-based astronomy--astronomical observations made from outside the Earth's atmosphere. The guide begins with a survey of astronomy-related spacecraft that the National Aeronautics and Space Administration (NASA) has sent into…
ISODEX: An entry point for developing countries into space activities
NASA Astrophysics Data System (ADS)
Skinner, Mark Andrew
2015-08-01
Several threads current in the community of international space actors have led to calls at UN COPUOS Scientific & Technical Sub-Committee meetings for enhancing the scientific information available on man-made space objects, whilst fostering international space object data sharing. Growing awareness of the problems of space debris proliferation and space traffic management, especially amongst developing countries and non-traditional space faring nations, have fueled their desires to become involved in the areas of space object tracking, utilizing relatively modest astronomical instrumentation. Additionally, several commercial satellite operators, members of the Satellite Data Association, have called for augmentation of the information available from existing catalogs. This confluence of factors has led to an international discussion, at the UN and elsewhere, of the possibility of creating a clearing-house for parties willing to share data on space objects, with a working title of the “International Space Object Data Exchange” (ISODEX). We discuss the ideas behind this concept, how it might be implemented, and it might enhance the public’s knowledge of space activities, as well as providing an entry point into space for developing countries.
Trajectory data analyses for pedestrian space-time activity study.
Qi, Feng; Du, Fei
2013-01-01
It is well recognized that human movement in the spatial and temporal dimensions has direct influence on disease transmission(1-3). An infectious disease typically spreads via contact between infected and susceptible individuals in their overlapped activity spaces. Therefore, daily mobility-activity information can be used as an indicator to measure exposures to risk factors of infection. However, a major difficulty and thus the reason for paucity of studies of infectious disease transmission at the micro scale arise from the lack of detailed individual mobility data. Previously in transportation and tourism research detailed space-time activity data often relied on the time-space diary technique, which requires subjects to actively record their activities in time and space. This is highly demanding for the participants and collaboration from the participants greatly affects the quality of data(4). Modern technologies such as GPS and mobile communications have made possible the automatic collection of trajectory data. The data collected, however, is not ideal for modeling human space-time activities, limited by the accuracies of existing devices. There is also no readily available tool for efficient processing of the data for human behavior study. We present here a suite of methods and an integrated ArcGIS desktop-based visual interface for the pre-processing and spatiotemporal analyses of trajectory data. We provide examples of how such processing may be used to model human space-time activities, especially with error-rich pedestrian trajectory data, that could be useful in public health studies such as infectious disease transmission modeling. The procedure presented includes pre-processing, trajectory segmentation, activity space characterization, density estimation and visualization, and a few other exploratory analysis methods. Pre-processing is the cleaning of noisy raw trajectory data. We introduce an interactive visual pre-processing interface as well as an
Space activities of the United Nations and international organizations
Not Available
1986-01-01
Covering the period up to mid-1985, this work provides an overview of the organizational structure, past activities, current programs, and future plans of international bodies involved in cooperative efforts in the peaceful uses of outer space. It describes the efforts of the United Nations and several of its specialized agencies, including FAO, UNESCO, the International Civil Aviation Organization, the World Meteorological Organization, and the International Telecommunication Union. Other intergovernmental organizations covered include the European Space Agency, the International Organization of Space Communications, and the Council on International Cooperation in the Study and Utilization of Space. Nongovernmental organizations discussed are the International Council of Scientific Unions and the International Astronautical Union.
Defining filled and empty space: reassessing the filled space illusion for active touch and vision.
Collier, Elizabeth S; Lawson, Rebecca
2016-09-01
In the filled space illusion, an extent filled with gratings is estimated as longer than an equivalent extent that is apparently empty. However, researchers do not seem to have carefully considered the terms filled and empty when describing this illusion. Specifically, for active touch, smooth, solid surfaces have typically been used to represent empty space. Thus, it is not known whether comparing gratings to truly empty space (air) during active exploration by touch elicits the same illusionary effect. In Experiments 1 and 2, gratings were estimated as longer if they were compared to smooth, solid surfaces rather than being compared to truly empty space. Consistent with this, Experiment 3 showed that empty space was perceived as longer than solid surfaces when the two were compared directly. Together these results are consistent with the hypothesis that, for touch, the standard filled space illusion only occurs if gratings are compared to smooth, solid surfaces and that it may reverse if gratings are compared to empty space. Finally, Experiment 4 showed that gratings were estimated as longer than both solid and empty extents in vision, so the direction of the filled space illusion in vision was not affected by the nature of the comparator. These results are discussed in relation to the dual nature of active touch. PMID:27233286
Brain in Space: A Teacher's Guide with Activities for Neuroscience
NASA Technical Reports Server (NTRS)
Sullivan, Walter W., Jr.
1998-01-01
The lessons and activities in this guide will engage your students in the excitement of space life science investigations after the Neurolab Spacelab mission. It is the authors' goal that the information in this guide will inspire both you and your students to become interested and active participants in this space mission. Few experiences can compare with the excitement and thrill of watching a Shuttle launch. This guide provides an opportunity for you and your students to go one step further by conducting the experiments on Earth that are relevent to the research conducted in space.
Active optics for space applications: an ESA perspective
NASA Astrophysics Data System (ADS)
Zuccaro Marchi, Alessandro; Hallibert, Pascal; Pereira do Carmo, Joao; Wille, Eric
2014-07-01
Active optics for Space is relatively new field that takes advantage of lessons learnt on ground, and together with the tighter constrains of space environment it allows operation of larger mirrors apertures for space telescopes and better image quality. Technical developments are crucial to guarantee proper technological readiness for applications on new missions whose performance can be driven also by these novelties. This paper describes the philosophy pursued at ESA, providing an overview of the activities run within the Agency, as well as perspectives for new developments. The Optics Section of the Directorate of Technical and Quality Management of ESA/ESTEC is currently running three projects. Two examples are here addressed.
Large Active Retrodirective Arrays for Space Applications
NASA Technical Reports Server (NTRS)
Chernoff, R. C.
1978-01-01
An active retrodirective array (ARA) electronically points a microwave beam back at the apparent source of an incident pilot signal. Retrodirectivity is the result of phase conjugation of the pilot signal received by each element of the array. The problem of supplying the correct phase reference to the phase conjugation circuit (PCC) associated with each element of the array is solved by central phasing. By eliminating the need for structural rigidity, central phasing confers a decisive advantage on ARA's as large spaceborne antennas. A new form of central phasing suitable for very large arrays is described. ARA's may easily be modified to serve both as transmitting and receiving arrays simultaneously. Two new kinds of exact, frequency translating PCC's are described. Such PCC's provide the ARA with input-output isolation and freedom from squint. The pointing errors caused by the radial and transverse components of the ARA's velocity, by the propagation medium, and by multipath are discussed. A two element ARA breadboard was built and tested at JPL. Its performance is limited primarily by multipath induced errors.
Space activities and radiation protection of crew members
NASA Astrophysics Data System (ADS)
Straube, Ulrich; Berger, Thomas; Reitz, Guenther; Facius, Rainer; Reiter, Thomas; Kehl, Marcel; Damann, M. D. Volker; Tognini, Michel
Personnel working as crew in space-based activities e.g. professional astronauts and cosmo-nauts but also -to a certain extend-space flight participants ("space tourists"), demand health and safety considerations that have to include radiation protection measures. The radiation environment that a crew is exposed to during a space flight, differs significantly to that found on earth including commercial aviation, mainly due to the presence of heavy charged particles with great potential for biological damage. The exposure exceeds those routinely received by terrestrial radiation workers. A sequence of activities has to be conducted targeting to mitigate adverse effects of space radiation. Considerable information is available and applied through the joint efforts of the Space Agencies that are involved in the operations of the International Space Station, ISS. This presentation will give an introduction to the current measures for ra-diation monitoring and protection of astronauts of the European Space Agency (ESA). It will include information: on the radiation protection guidelines that shall ensure the proper imple-mentation and execution of radiation protection measures, the operational hardware used for radiation monitoring and personal dosimetry on ISS, as well as information about operational procedures that are applied.
Perspectives from space: NASA classroom information and activities
NASA Technical Reports Server (NTRS)
1992-01-01
This booklet contains the information and classroom activities included on the backs of the eight poster series, 'Perspectives From Space'. The first series, Earth, An Integrated System, contains information on global ecology, remote sensing from space, data products, earth modeling, and international environmental treaties. The second series, Patterns Among Planets, contains information on the solar system, planetary processes, impacts and atmospheres, and a classroom activity on Jupiter's satellite system. The third series, Our Place In The Cosmos, contains information on the scale of the universe, origins of the universe, mission to the universe, and three classroom activities. The fourth series, Our Sun, The Nearest Star, contains information on the Sun. The fifth series, Oasis Of Life, contains information on the development of life, chemical and biological evolution on Earth and the search for other life in the universe. The sixth series, The Influence Of Gravity, contains information on Newton's Law of Gravity, space and microgravity, microgravity environment, and classroom activities on gravity. The seventh series, The Spirit Of Exploration, contains information on space exploration, the Apollo Program, future exploration activities, and two classroom activities. The eighth series, Global Cooperation, contains information on rocketry, the space race, and multi-nation exploration projects.
Development of magnetostrictive active members for control of space structures
NASA Technical Reports Server (NTRS)
Johnson, Bruce G.; Avakian, Kevin M.; Fenn, Ralph C.; Gaffney, Monique S.; Gerver, Michael J.; Hawkey, Timothy J.; Boudreau, Donald J.
1992-01-01
The goal of this Phase 2 Small Business Innovative Research (SBIR) project was to determine the technical feasibility of developing magnetostrictive active members for use as truss elements in space structures. Active members control elastic vibrations of truss-based space structures and integrate the functions of truss structure element, actively controlled actuator, and sensor. The active members must control structural motion to the sub-micron level and, for many proposed space applications, work at cryogenic temperatures. Under this program both room temperature and cryogenic temperature magnetostrictive active members were designed, fabricated, and tested. The results of these performance tests indicated that room temperature magnetostrictive actuators feature higher strain, stiffness, and force capability with lower amplifier requirements than similarly sized piezoelectric or electrostrictive active members, at the cost of higher mass. Two different cryogenic temperature magnetostrictive materials were tested at liquid nitrogen temperatures, both with larger strain capability than the room temperature magnetostrictive materials. The cryogenic active member development included the design and fabrication of a cryostat that allows operation of the cryogenic active member in a space structure testbed.
Assessing Built Environment Walkability using Activity-Space Summary Measures
Tribby, Calvin P.; Miller, Harvey J.; Brown, Barbara B.; Werner, Carol M.; Smith, Ken R.
2015-01-01
There is increasing emphasis on active transportation, such as walking, in transportation planning as a sustainable form of mobility and in public health as a means of achieving recommended physical activity and better health outcomes. A research focus is the influence of the built environment on walking, with the ultimate goal of identifying environmental modifications that invite more walking. However, assessments of the built environment for walkability are typically at a spatially disaggregate level (such as street blocks) or at a spatially aggregate level (such as census block groups). A key issue is determining the spatial units for walkability measures so that they reflect potential walking behavior. This paper develops methods for assessing walkability within individual activity spaces: the geographic region accessible to an individual during a given walking trip. We first estimate street network-based activity spaces using the shortest path between known trip starting/ending points and a travel time budget that reflects potential alternative paths. Based on objective walkability measures of the street blocks, we use three summary measures for walkability within activity spaces: i) the average walkability score across block segments (representing the general level of walkability in the activity space); ii) the standard deviation (representing the walkability variation), and; iii) the network autocorrelation (representing the spatial coherence of the walkability pattern). We assess the method using data from an empirical study of built environment walkability and walking behavior in Salt Lake City, Utah, USA. We visualize and map these activity space summary measures to compare walkability among individuals’ trips within their neighborhoods. We also compare summary measures for activity spaces versus census block groups, with the result that they agree less than half of the time. PMID:27213027
NASA Astrophysics Data System (ADS)
Kitazawa, Yukihito; Hanada, Toshiya; Matsumoto, Haruhisa; Akahoshi, Yasuhiro; Higashide, Masumi; Okudaira, Osamu; Kamiya, Koki; Nitta, Kumi
2016-07-01
The micro-debris of the size from 100 μm to several mm is expected to cause a spacecraft critical failures and troubles. However, the collision probability of the micro-debris and its effect on space equipment are hardly predicted due to lack knowledge regarding the debris distribution and experimental/numerical investigation on material and components. This paper introduce research and standardization activities related on micro-debris for space environmental prevention
Aeronautics and space report of the President, 1980 activities
NASA Technical Reports Server (NTRS)
1981-01-01
The year's achievements in the areas of communication, Earth resources, environment, space sciences, transportation, and space energy are summarized and current and planned activities in these areas at the various departments and agencies of the Federal Government are summarized. Tables show U.S. and world spacecraft records, spacecraft launchings for 1980, and scientific payload anf probes launched 1975-1980. Budget data are included.
Space Weather Monitoring and Forecasting Activity in NICT
NASA Astrophysics Data System (ADS)
Nagatsuma, Tsutomu; Watari, Shinichi; T. Murata, Ken
Disturbances of Space environment around the Earth (geospace) is controlled by the activity of the Sun and the solar wind. Disturbances in geospace sometimes cause serious problems to satellites, astronauts, and telecommunications. To minimize the effect of the problems, space weather forecasting is necessary. In Japan, NICT (National Institute of Information and Communications Technology) is in charge of space weather forecasting services as a regional warning center of International Space Environment Service. With help of geospace environment data exchanging among the international cooperation, NICT operates daily space weather forecast service every day to provide information on nowcasts and forecasts of solar flare, geomagnetic disturbances, solar proton event, and radio-wave propagation conditions in the ionosphere. For prompt reporting of space weather information, we also conduct our original observation networks from the Sun to the upper atmosphere: Hiraiso solar observatory, domestic ionosonde networks, magnetometer & HF radar observations in far-east Siberia and Alaska, and south-east Asia low-latitude ionospheric network (SEALION). ACE (Advanced Composition Explorer) and STEREO (Solar TErrestrial RElations Observatory) real-time beacon data are received using our antenna facilities to monitor the solar and solar wind conditions in near real-time. Our current activities and future perspective of space weather monitoring and forecasting will be introduced in this report.
Determination Of The Activity Space By The Stereometric Method
NASA Astrophysics Data System (ADS)
Deloison, Y.; Crete, N.; Mollard, R.
1980-07-01
To determine the activity space of a sitting subject, it is necessary to go beyond the mere statistical description of morphology and the knowledge of the displacement volume. An anlysis of the positions or variations of the positions of the diverse segmental elements (arms, hands, lower limbs, etc...) in the course of a given activity is required. Of the various methods used to locate quickly and accurately the spatial positions of anatomical points, stereometry makes it possible to plot the three-dimensional coordinates of any point in space in relation to a fixed trirectangle frame of reference determined by the stereome-tric measuring device. Thus, regardless of the orientation and posture of the subject, his segmental elements can be easily pin-pointed, throughout the experiment, within the space they occupy. Using this method, it is possible for a sample of operators seated at an operation station and applying either manual controls or pedals and belonging to a population statistically defined from the data collected and the analyses produced by the anthropometric study to determine a contour line of reach capability marking out the usable working space and to know, within this working space, a contour line of preferential activity that is limited, in space, by the whole range of optimal reach capability of all the subjects.
Activities on Space Debris in U.S.
NASA Technical Reports Server (NTRS)
Johnson, Nicholas L.
2001-01-01
In the U.S. space debris activities are addressed at all government levels, from the Executive Office of the President to the individual federal agencies to specialized centers, laboratories, organizations, and research groups. U.S. Space Policy specifically challenges government agencies to seek to minimize the creation of space debris and to promote debris minimization practices both domestically and internationally. A set of space debris mitigation standard practices has been developed and adopted by relevant US government agencies, and their application by the commercial aerospace community is highly encouraged. A growing number of US government agencies have issued their own space debris mitigation policies, directives, regulations, and standards. Space debris research, including the definition and modeling of the current and future near-Earth space environment and the development of debris protection technologies, is principally conducted by NASA and the Department of Defense. The U.S. Space Surveillance Network continues to provide the most complete and timely characterization of the population of space debris larger than 10 cm. During the past several years major advancements have been achieved in extending this environment definition in LEO to include particles as small as only a few millimeters. The inspection of returned spacecraft surfaces continues to shed light on the even smaller debris population. With improvements in computer technology, new and more capable programs have been and are being developed to solve a number of operational and research problems. Finally, the academic and industrial sectors of the U.S. are also increasing their participation in and contributions to space debris operations and research. The cooperation of satellite and launch vehicle developers and operators is essential to the U.S. objective of promoting the preservation of the space environment for future generations.
Activities on space debris in U.S.
NASA Astrophysics Data System (ADS)
Johnson, Nicholas L.
2001-10-01
In the U.S. space debris activities are addressed at all government levels, from the Executive Office of the President to the individual federal agencies to specialized centers, laboratories, organizations, and research groups. U.S. Space Policy specifically challenges government agencies to seek to minimize the creation of space debris and to promote debris minimization practices, both domestically and internationally. A set of space debris mitigation standard practices has been developed and adopted by relevant U.S. government agencies, and their application by the commercial aerospace community is highly encouraged. A growing number of U.S. government agencies have issued their own space debris mitigation policies, directives, regulations, and standards. Space debris research, including the definition and modeling of the current and future near-Earth space environment and the development of debris protection technologies, is principally conducted by NASA and the Department of Defense. The U.S. Space Surveillance Network continues to provide the most complete and timely characterization of the population of space debris larger than 10 cm. During the past several years major advancements have been achieved in extending this environment definition in LEO to include particles as small as only a few millimeters. The inspection of returned spacecraft surfaces continues to shed light on the even smaller debris population. With improvements in computer technology, new and more capable programs have been and are being developed to solve a number of operational and research problems. Finally, the academic and industrial sectors of the U.S. are also increasing their participation in and contributions to space debris operations and research. The cooperation of spacecraft and launch vehicle developers and operators is essential to the U.S. objective of promoting the preservation of the space environment for future generations.
Changes in gastric myoelectric activity during space flight
NASA Technical Reports Server (NTRS)
Harm, Deborah L.; Sandoz, Gwenn R.; Stern, Robert M.
2002-01-01
The purpose of the present study was to examine postprandial myoelectric activity of the stomach and gastric activity associated with space motion sickness using electrogastrography. Three crewmembers participated in this investigation. Preflight, subjects exhibited normal postprandial responses to the ingestion of a meal. Inflight, crewmembers exhibited an abnormal decrease in the power of the normal gastric slow wave after eating on flight day 1, but had a normal postprandial response by flight day 3. Prior to and during episodes of nausea and vomiting, the electrical activity of the stomach became dysrhythmic with 60-80% of the spectral power in the bradygastric and tachygastric frequency ranges. These findings indicate that gastric motility may be decreased during the first few days of space flight. In addition, changes in the frequency of the gastric slow wave associated with space motion sickness symptoms are consistent with those reported for laboratory-induced motion sickness.
Neuromuscular activation patterns during treadmill walking after space flight
NASA Technical Reports Server (NTRS)
Layne, C. S.; McDonald, P. V.; Bloomberg, J. J.
1997-01-01
Astronauts adopt a variety of neuromuscular control strategies during space flight that are appropriate for locomoting in that unique environment, but are less than optimal upon return to Earth. We report here the first systematic investigation of potential adaptations in neuromuscular activity patterns associated with postflight locomotion. Astronaut-subjects were tasked with walking on a treadmill at 6.4 km/h while fixating a visual target 30 cm away from their eyes after space flights of 8-15 days. Surface electromyography was collected from selected lower limb muscles and normalized with regard to mean amplitude and temporal relation to heel strike. In general, high correlations (more than 0.80) were found between preflight and postflight activation waveforms for each muscle and each subject: however relative activation amplitude around heel strike and toe off was changed as a result of flight. The level of muscle cocontraction and activation variability, and the relationship between the phasic characteristics of the ankle musculature in preparation for toe off also were altered by space flight. Subjects also reported oscillopsia during treadmill walking after flight. These findings indicate that, after space flight, the sensory-motor system can generate neuromuscular-activation strategies that permit treadmill walking, but subtle changes in lower-limb neuromuscular activation are present that may contribute to increased lower limb kinematic variability and oscillopsia also present during postflight walking.
Aeronautics and Space Report of the President: Fiscal Year 1996 Activities
NASA Technical Reports Server (NTRS)
1996-01-01
Topics considered include: (1) Space launch activities: space shuttle missions; expendable launch vehicles. (2) Space science: astronomy and space physics; solar system exploration. (3) Space flight and technology: life and microgravity sciences; space shuttle technology; reuseable launch vehicles; international space station; energy; safety and mission assurance; commercial development and regulation of space; surveillance. (4) Space communications: communications satellites; space network; ground networks; mission control and data systems. (5) Aeronautical activities: technology developments; air traffic control and navigation; weather-related aeronautical activities; flight safety and security; aviation medicine and human factors. (6) Studies of the planet earth: terrestrial studies and applications: atmospheric studies: oceanographic studies; international aeronautical and space activities; and appendices.
Waves In Space Plasmas (WISP): A space plasma lab active experiment
NASA Technical Reports Server (NTRS)
Fredricks, R. W.
1983-01-01
The Waves in Space Plasmas (WISP) series of Spacelab Space Plasma Labs devoted to active experimentation, are introduced. Space Plasma Lab-1 is keyed to active probing of the ionosphere and magnetosphere using controlled wave injections by the WISP VLF and HF transmitters, supported by a free-flying plasma diagnostics package instrumented with wave receivers and particle probe diagnostics, designed to measure radiation and propagation of plasma waves, precipitated particle fluxes due to wave/particle interactions, and similar phenomena resulting from wave injectons. The VLF transmitter delivers up to 1 kW of RF power into the antenna terminals over the range from 0.3 to 30 kHz. The HF transmitter delivers up to 500 W to the antenna over the range from 1 to 30 MHz. A dipole antenna commandable to any extension up to 300 m tip-to-tip is available.
Learning Activity Models for Multiple Agents in a Smart Space
NASA Astrophysics Data System (ADS)
Crandall, Aaron; Cook, Diane J.
With the introduction of more complex intelligent environment systems, the possibilities for customizing system behavior have increased dramatically. Significant headway has been made in tracking individuals through spaces using wireless devices [1, 18, 26] and in recognizing activities within the space based on video data (see chapter by Brubaker et al. and [6, 8, 23]), motion sensor data [9, 25], wearable sensors [13] or other sources of information [14, 15, 22]. However, much of the theory and most of the algorithms are designed to handle one individual in the space at a time. Resident tracking, activity recognition, event prediction, and behavior automation becomes significantly more difficult for multi-agent situations, when there are multiple residents in the environment.
Collaborative Human Engineering Work in Space Exploration Extravehicular Activities (EVA)
NASA Technical Reports Server (NTRS)
DeSantis, Lena; Whitmore, Mihriban
2007-01-01
A viewgraph presentation on extravehicular activities in space exploration in collaboration with other NASA centers, industries, and universities is shown. The topics include: 1) Concept of Operations for Future EVA activities; 2) Desert Research and Technology Studies (RATS); 3) Advanced EVA Walkback Test; 4) Walkback Subjective Results; 5) Integrated Suit Test 1; 6) Portable Life Support Subsystem (PLSS); 7) Flex PLSS Design Process; and 8) EVA Information System; 9)
Active vibration damping of the Space Shuttle remote manipulator system
NASA Technical Reports Server (NTRS)
Scott, Michael A.; Gilbert, Michael G.; Demeo, Martha E.
1991-01-01
The feasibility of providing active damping augmentation of the Space Shuttle Remote Manipulator System (RMS) following normal payload handling operations is investigated. The approach used in the analysis is described, and the results for both linear and nonlinear performance analysis of candidate laws are presented, demonstrating that significant improvement in the RMS dynamic response can be achieved through active control using measured RMS tip acceleration data for feedback.
Draft position paper on knowledge management in space activities
NASA Technical Reports Server (NTRS)
Holm, Jeanne; Moura, Denis
2003-01-01
As other fields of industry, space activities are facing the challenge of Knowledge Management and the International Academy of Astronautics decided to settle in 2002 a Study Group to analyse the problem and issue general guidelines. This communication presents the draft position paper of this group in view to be discussed during the 2003 IAF Congress.
Space Station Freedom. An Activity Book for Elementary School Students.
ERIC Educational Resources Information Center
National Aeronautics and Space Administration, Washington, DC.
This booklet was prepared by the National Aeronautics and Space Administration (NASA) for use by teachers in the classroom or by parents at home. The descriptions, classroom activities and illustrations are designed for elementary-level school children. On each right-hand page is a simple line drawing that illustrates the narrative and the…
Activity Spaces and Urban Adolescent Substance Use and Emotional Health
ERIC Educational Resources Information Center
Mason, Michael J.; Korpela, Kalevi
2009-01-01
This study analyzed routine locations (activity spaces) of urban adolescents enrolled in a substance abuse treatment program to understand the relationship between their spatial lives and health outcomes such as substance use and mental health. Sixty-eight adolescents were interviewed and produced a list of 199 locations identified as most…
Six degree of freedom active vibration damping for space application
NASA Technical Reports Server (NTRS)
Haynes, Leonard S.
1993-01-01
Work performed during the period 1 Jan. - 31 Mar. 1993 on six degree of freedom active vibration damping for space application is presented. A performance and cost report is included. Topics covered include: actuator testing; mechanical amplifier design; and neural network control system development and experimental evaluation.
Radiation Protection Studies of International Space Station Extravehicular Activity Space Suits
NASA Technical Reports Server (NTRS)
Cucinotta, Francis A. (Editor); Shavers, Mark R. (Editor); Saganti, Premkumar B. (Editor); Miller, Jack (Editor)
2003-01-01
This publication describes recent investigations that evaluate radiation shielding characteristics of NASA's and the Russian Space Agency's space suits. The introduction describes the suits and presents goals of several experiments performed with them. The first chapter provides background information about the dynamic radiation environment experienced at ISS and summarized radiation health and protection requirements for activities in low Earth orbit. Supporting studies report the development and application of a computer model of the EMU space suit and the difficulty of shielding EVA crewmembers from high-energy reentrant electrons, a previously unevaluated component of the space radiation environment. Chapters 2 through 6 describe experiments that evaluate the space suits' radiation shielding characteristics. Chapter 7 describes a study of the potential radiological health impact on EVA crewmembers of two virtually unexamined environmental sources of high-energy electrons-reentrant trapped electrons and atmospheric albedo or "splash" electrons. The radiological consequences of those sources have not been evaluated previously and, under closer scrutiny. A detailed computational model of the shielding distribution provided by components of the NASA astronauts' EMU is being developed for exposure evaluation studies. The model is introduced in Chapters 8 and 9 and used in Chapter 10 to investigate how trapped particle anisotropy impacts female organ doses during EVA. Chapter 11 presents a review of issues related to estimating skin cancer risk form space radiation. The final chapter contains conclusions about the protective qualities of the suit brought to light form these studies, as well as recommendations for future operational radiation protection.
NASA Astrophysics Data System (ADS)
Denardini, Clezio Marcos; Dal Lago, Alisson; Mendes, Odim; Batista, Inez S.; SantAnna, Nilson; Gatto, Rubens; Takahashi, Hisao; Costa, D. Joaquim; Banik Padua, Marcelo; Campos Velho, Haroldo
2016-07-01
On August 2007 the National Institute for Space Research started a task force to develop and operate a space weather program, which is known by the acronyms Embrace that stands for the Portuguese statement "Estudo e Monitoramento BRAasileiro de Clima Espacial" Program (Brazilian Space Weather Study and Monitoring program). The mission of the Embrace/INPE program is to monitor the Solar-Terrestrial environment, the magnetosphere, the upper atmosphere and the ground induced currents to prevent effects on technological and economic activities. The Embrace/INPE system monitors the physical parameters of the Sun-Earth environment, such as Active Regions (AR) in the Sun and solar radiation by using radio telescope, Coronal Mass Ejection (CME) information by satellite and ground-based cosmic ray monitoring, geomagnetic activity by the magnetometer network, and ionospheric disturbance by ionospheric sounders and using data collected by four GPS receiver network, geomagnetic activity by a magnetometer network, and provides a forecasting for Total Electronic Content (TEC) - 24 hours ahead - using a version of the SUPIM model which assimilates the two latter data using nudging approach. Most of these physical parameters are daily published on the Brazilian space weather program web portal, related to the entire network sensors available. Regarding outreach, it has being published a daily bulletin in Portuguese and English with the status of the space weather environment on the Sun, the Interplanetary Medium and close to the Earth. Since December 2011, all these activities are carried out at the Embrace Headquarter, a building located at the INPE's main campus. Recently, a comprehensive data bank and an interface layer are under commissioning to allow an easy and direct access to all the space weather data collected by Embrace through the Embrace web Portal. The information being released encompasses data from: (a) the Embrace Digisonde Network (Embrace DigiNet) that monitors
NASA Astrophysics Data System (ADS)
Marshall, W.
2002-01-01
The Space Generation Forum SGF, at UNISPACE-III, as one of its ten formal recommendations to the United Nations in 1999, put forward the suggestion that the an international space authority should be created. Other recommendations were the establishment of an International Center for Space Medicine, creation of a global space exploration and development program, establishment of a global space (Nobel) prize, and a global space library. These projects are being further developed at the Space Generation Summit (SGS), an event at World Space Congress (WSC) which shall unite international students and young professionals to develop a youth vision and strategy for the peaceful uses of space. SGS, endorsed by the United Nations, will take place from October 11- 13th, during which the 200 delegates will discuss ongoing youth space activities, particularly those stemming from the UNISPACE-III/SGF and taken forward by the Space Generation Advisory Council. Delegates will address a variety of topics with the goal of devising new recommendations according to the theme, 'Accelerating Our Pace in Space'. The material presented here and in other technical sessions throughout WSC includes the findings of these discussions. In this paper, we present the International Space Authority idea together with recommendations on how that might be taken forward. The purpose of such an organization would be to allow: 1. Oversight and enforcement for the balanced regulation of multiple interests in space 2. Access for all peoples to the material benefits and knowledge and understanding enabled by the exploration and 3. Pooling of national and industry resources for the creation of space infrastructure, missions and enterprises for Operating principles: 1. The ISA regulatory regime would encourage commercialization and the harnessing of competitive market 2. Consistent with its charter to ensure access to all peoples, all UN member states and appropriate NGOs would 3. Close coordination with
Legal regime of human activities in outer space law
NASA Technical Reports Server (NTRS)
Golda, Carlo
1994-01-01
Current developments in space activities increasingly involve the presence of humans on board spacecraft and, in the near future, on the Moon, on Mars, on board Space Stations, etc. With respect to these challenges, the political and legal issues connected to the status of astronauts are largely unclear and require a new doctrinal attention. In the same way, many legal and political questions remain open in the structure of future space crews: the need for international standards in the definition and training of astronauts, etc.; but, first of all, an international uniform legal definition of astronauts. Moreover, the legal structure for human life and operations in outer space can be a new and relevant paradigm for the definition of similar rules in all the situations and environments in which humans are involved in extreme frontiers. The present article starts from an overview on the existing legal and political definitions of 'astronauts', moving to the search of a more useful definition. This is followed by an analysis of the concrete problems created by human space activities, and the legal and political responses to them (the need for a code of conduct; the structure of the crew and the existing rules in the US and ex-USSR; the new legal theories on the argument; the definition and structure of a code of conduct; the next legal problems in fields such as privacy law, communications law, business law, criminal law, etc.).
INSA Scientific Activities in the Space Astronomy Area
NASA Astrophysics Data System (ADS)
Pérez Martínez, Ricardo; Sánchez Portal, Miguel
Support to astronomy operations is an important and long-lived activity within INSA. Probably the best known (and traditional) INSA activities are those related with real-time spacecraft operations: ground station maintenance and operation (ground station engineers and operators); spacecraft and payload real-time operation (spacecraft and instruments controllers); computing infrastructure maintenance (operators, analysts), and general site services. In this paper, we’ll show a different perspective, probably not so well-known, presenting some INSA recent activities at the European Space Astronomy Centre (ESAC) and NASA Madrid Deep Space Communication Complex (MDSCC) directly related to scientific operations. Basic lines of activity involved include: operations support for science operations; system and software support for real time systems; technical administration and IT support; R&D activities, radioastronomy (at MDSCC and ESAC), and scientific research projects. This paper is structured as follows: first, INSA activities in two ESA cornerstone astrophysics missions, XMM-Newton and Herschel, will be outlined. Then, our activities related to scientific infrastructure services, represented by the Virtual Observatory (VO) framework and the Science Archives development facilities, are briefly shown. Radio astronomy activities will be described afterwards, and, finally, a few research topics in which INSA scientists are involved will also be described.
Crew activity and motion effects on the space station
NASA Technical Reports Server (NTRS)
Rochon, Brian V.; Scheer, Steven A.
1987-01-01
Among the significant sources of internal disturbances that must be considered in the design of space station vibration control systems are the loads induced on the structure from various crew activities. Flight experiment T013, flown on the second manned mission of Skylab, measured force and moment time histories for a range of preplanned crew motions and activities. This experiment has proved itself invaluable as a source of on-orbit crew induced loads that has allowed a space station forcing function data base to be built. This will enable forced response such as acceleration and deflections, attributable to crew activity, to be calculated. The flight experiment, resultant database and structural model pre-processor, analysis examples and areas of combined research shall be described.
Benefits of advanced space suits for supporting routine extravehicular activity
NASA Technical Reports Server (NTRS)
Alton, L. R.; Bauer, E. H.; Patrick, J. W.
1975-01-01
Technology is available to produce space suits providing a quick-reaction, safe, much more mobile extravehicular activity (EVA) capability than before. Such a capability may be needed during the shuttle era because the great variety of missions and payloads complicates the development of totally automated methods of conducting operations and maintenance and resolving contingencies. Routine EVA now promises to become a cost-effective tool as less complex, serviceable, lower-cost payload designs utilizing this capability become feasible. Adoption of certain advanced space suit technologies is encouraged for reasons of economics as well as performance.
Integrating Multiple Space Ground Sensors to Track Volcanic Activity
NASA Technical Reports Server (NTRS)
Chien, Steve; Davies, Ashley; Doubleday, Joshua; Tran, Daniel; Jones, Samuel; Kjartansson, Einar; Thorsteinsson, Hrobjartur; Vogfjord, Kristin; Guomundsson, Magnus; Thordarson, Thor; Mandl, Daniel
2011-01-01
Volcanic activity can occur with little or no warning. Increasing numbers of space borne assets can enable coordinated measurements of volcanic events to enhance both scientific study and hazard response. We describe the use of space and ground measurements to target further measurements as part of a worldwide volcano monitoring system. We utilize a number of alert systems including the MODVOLC, GOESVOLC, US Air Force Weather Advisory, and Volcanic Ash Advisory Center (VAAC) alert systems. Additionally we use in-situ data from ground instrumentation at a number of volcanic sites, including Iceland.
Structural active cooling applications for the Space Shuttle.
NASA Technical Reports Server (NTRS)
Masek, R. V.; Niblock, G. A.; Huneidi, F.
1972-01-01
Analytic and experimental studies have been conducted to evaluate a number of active cooling approaches to structural thermal protection for the Space Shuttle. The primary emphasis was directed toward the thermal protection system. Trade study results are presented for various heat shield material and TPS arrangements. Both metallic and reusable surface insulation (RSI) concepts were considered. Active systems heat sinks consisted of hydrogen, phase change materials, and expendable water. If consideration is given only to controlling the surface temperature, passive TPS was found to provide the most efficient system. Use of active cooling which incorporates some interior temperature control made the thermally less efficient RSI system more attractive.
Reduced variational space analysis of methane adducts
Cundari, T.R.; Klinckman, T.R.
1998-10-05
Methane is the major component of natural gas, and hence its catalytic conversion to functionalized products (e.g., methanol) is of great interest. A variety of transition metal complexes have been investigated experimentally for the selective activation of methane. Recent experiments and computations suggest that weakly bound methane adducts play a pivotal role in metal-mediated methane activation. Calculation of the intrinsic reaction coordinates for methane activation by d{sup 0} imidos indicates that the adduct lies along the pathway for methane activation. Isolation of a stable methane adduct, suitable for experimental characterization, would be aided by a greater understanding of their chemistry. Given the short-lived nature of these adducts and the limited direct experimental information, computational chemistry is a useful tool for understanding the bonding and structure of these catalytic intermediates. This research investigated the bonding forces in methane adducts of transition metal (TM) complexes. The calculations reported here employed effective core potential (ECP) methods within the Hartree-Fock approximation using the GAMESS quantum chemistry program. The reduced variational space self-consistent field (RVS-SCF) method developed by Stevens and Fink was employed. This technique was used to analyze the Coulomb and exchange energy (CEX), polarization energy (POL), and charge transfer energy (CT) contributions to the binding energy ({Delta}E{sub add}) of methane to a TM complex. Adducts of high-valent (d{sup 0}) transition metal complexes were studied. The role of metal, ligand, and charge on the different contributions to the binding energy were analyzed.
Space activities - A review and a look ahead
NASA Technical Reports Server (NTRS)
Durrani, S. H.
1984-01-01
The paper reviews the progress made in manned and unmanned space programs during the last 25 years and names several major accomplishments. The ingredients of success are identified as good engineering, good technology, and good management of a very complex enterprise. An argument is made that the pace of progress will be governed not by technological advances, which can be very rapid, but rather by future institutional arrangements, which are much slower to evolve. It is predicted that the most likely space activities for the next 20 years will be those relating to space commercialization, and several examples are cited. A hope is expressed that policy makers and entrepreneurs will match the spirit of adventure and risk-taking exhibited by engineers in exploring uncharted territory.