Articulatory Gain Predicts Motor Cortex and Subthalamic Nucleus Activity During Speech.

Speaking precisely is important for effective verbal communication, and articulatory gain is one component of speech motor control that contributes to achieving this goal. Given that the basal ganglia have been proposed to regulate the speed and size of limb movement, that is, movement gain, we explored the basal ganglia contribution to articulatory gain, through local field potentials (LFP) recorded simultaneously from the subthalamic nucleus (STN), precentral gyrus, and postcentral gyrus. During STN deep brain stimulation implantation for Parkinson's disease, participants read aloud consonant-vowel-consonant syllables. Articulatory gain was indirectly assessed using the F2 Ratio, an acoustic measurement of the second formant frequency of/i/vowels divided by/u/vowels. Mixed effects models demonstrated that the F2 Ratio correlated with alpha and theta activity in the precentral gyrus and STN. No correlations were observed for the postcentral gyrus. Functional connectivity analysis revealed that higher phase locking values for beta activity between the STN and precentral gyrus were correlated with lower F2 Ratios, suggesting that higher beta synchrony impairs articulatory precision. Effects were not related to disease severity. These data suggest that articulatory gain is encoded within the basal ganglia-cortical loop.

Simultaneously recorded subthalamic and cortical LFPs reveal different lexicality effects during reading aloud.

Many language functions are traditionally assigned to cortical brain areas, leaving the contributions of subcortical structures to language processing largely unspecified. The present study examines a potential role of the subthalamic nucleus (STN) in lexical processing, specifically, reading aloud of words (e.g., 'fate') and pseudowords (e.g., 'fape'). We recorded local field potentials simultaneously from the STN and the cortex (precentral, postcentral, and superior temporal gyri) of 13 people with Parkinson's disease undergoing awake deep brain stimulation and compared STN's lexicality-related neural activity with that of the cortex. Both STN and cortical activity demonstrated significant task-related modulations, but the lexicality effects were different in the two brain structures. In the STN, an increase in gamma band activity (31-70 Hz) was present in pseudoword trials compared to word trials during subjects' spoken response. In the cortex, a greater decrease in beta band activity (12-30 Hz) was observed for pseudowords in the precentral gyrus. Additionally, 11 individual cortical sites showed lexicality effects with varying temporal and topographic characteristics in the alpha and beta frequency bands. These findings suggest that the STN and the sampled cortical regions are involved differently in the processing of lexical distinctions.

Improved Detection of Subtle Mesial Temporal Sclerosis: Validation of a Commercially Available Software for Automated Segmentation of Hippocampal Volume.

BACKGROUND AND PURPOSE: Identification of mesial temporal sclerosis is critical in the evaluation of individuals with temporal lobe epilepsy. Our aim was to assess the performance of FDA-approved software measures of hippocampal volume to identify mesial temporal sclerosis in patients with medically refractory temporal lobe epilepsy compared with the initial clinical interpretation of a neuroradiologist. MATERIALS AND METHODS: Preoperative MRIs of 75 consecutive patients who underwent a temporal resection for temporal lobe epilepsy from 2011 to 2016 were retrospectively reviewed, and 71 were analyzed using Neuroreader, a commercially available automated segmentation and volumetric analysis package. Volume measures, including hippocampal volume as a percentage of total intracranial volume and the Neuroreader Index, were calculated. Radiologic interpretations of the MR imaging and pathology from subsequent resections were classified as either mesial temporal sclerosis or other, including normal findings. These measures of hippocampal volume were evaluated by receiver operating characteristic curves on the basis of pathologic confirmation of mesial temporal sclerosis in the resected temporal lobe. Sensitivity and specificity were calculated for each method and compared by means of the McNemar test using the optimal threshold as determined by the Youden J point. RESULTS: Optimized thresholds of hippocampal percentage of a structural volume relative to total intracranial volume (<0.19%) and the Neuroreader Index (≤-3.8) were selected to optimize sensitivity and specificity (89%/71% and 89%/78%, respectively) for the identification of mesial temporal sclerosis in temporal lobe epilepsy compared with the initial clinical interpretation of the neuroradiologist (50% and 87%). Automated measures of hippocampal volume predicted mesial temporal sclerosis more accurately than radiologic interpretation (McNemar test, P < .0001). CONCLUSIONS: Commercially available automated segmentation and volume analysis of the hippocampus accurately identifies mesial temporal sclerosis and performs significantly better than the interpretation of the radiologist.

Movement-related dynamics of cortical oscillations in Parkinson's disease and essential tremor.

Recent electrocorticography data have demonstrated excessive coupling of beta-phase to gamma-amplitude in primary motor cortex and that deep brain stimulation facilitates motor improvement by decreasing baseline phase-amplitude coupling. However, both the dynamic modulation of phase-amplitude coupling during movement and the general cortical neurophysiology of other movement disorders, such as essential tremor, are relatively unexplored. To clarify the relationship of these interactions in cortical oscillatory activity to movement and disease state, we recorded local field potentials from hand sensorimotor cortex using subdural electrocorticography during a visually cued, incentivized handgrip task in subjects with Parkinson's disease (n = 11), with essential tremor (n = 9) and without a movement disorder (n = 6). We demonstrate that abnormal coupling of the phase of low frequency oscillations to the amplitude of gamma oscillations is not specific to Parkinson's disease, but also occurs in essential tremor, most prominently for the coupling of alpha to gamma oscillations. Movement kinematics were not significantly different between these groups, allowing us to show for the first time that robust alpha and beta desynchronization is a shared feature of sensorimotor cortical activity in Parkinson's disease and essential tremor, with the greatest high-beta desynchronization occurring in Parkinson's disease and the greatest alpha desynchronization occurring in essential tremor. We also show that the spatial extent of cortical phase-amplitude decoupling during movement is much greater in subjects with Parkinson's disease and essential tremor than in subjects without a movement disorder. These findings suggest that subjects with Parkinson's disease and essential tremor can produce movements that are kinematically similar to those of subjects without a movement disorder by reducing excess sensorimotor cortical phase-amplitude coupling that is characteristic of these diseases.

Sensing-enabled hippocampal deep brain stimulation in idiopathic nonhuman primate epilepsy.

Epilepsy is a debilitating condition affecting 1% of the population worldwide. Medications fail to control seizures in at least 30% of patients, and deep brain stimulation (DBS) is a promising alternative treatment. A modified clinical DBS hardware platform was recently described (PC+S) allowing long-term recording of electrical brain activity such that effects of DBS on neural networks can be examined. This study reports the first use of this device to characterize idiopathic epilepsy and assess the effects of stimulation in a nonhuman primate (NHP). Clinical DBS electrodes were implanted in the hippocampus of an epileptic NHP bilaterally, and baseline local field potential (LFP) recordings were collected for seizure characterization with the PC+S. Real-time automatic detection of ictal events was demonstrated and validated by concurrent visual observation of seizure behavior. Seizures consisted of large-amplitude 8- to 25-Hz oscillations originating from the right hemisphere and quickly generalizing, with an average occurrence of 0.71 ± 0.15 seizures/day. Various stimulation parameters resulted in suppression of LFP activity or in seizure induction during stimulation under ketamine anesthesia. Chronic stimulation in the awake animal was studied to evaluate how seizure activity was affected by stimulation configurations that suppressed broadband LFPs in acute experiments. This is the first electrophysiological characterization of epilepsy using a next-generation clinical DBS system that offers the ability to record and analyze neural signals from a chronically implanted stimulating electrode. These results will direct further development of this technology and ultimately provide insight into therapeutic mechanisms of DBS for epilepsy.

Chemically induced twist-bend nematic liquid crystals, liquid crystal dimers, and negative elastic constants.

Here we report the chemical induction of the twist-bend nematic phase in a nematic mixture of ether-linked liquid crystal dimers by the addition of a dimer with methylene links; all dimers have an odd number of groups in the spacer connecting the two mesogenic groups. The twist-bend phase has been identified from its optical texture and x-ray scattering pattern as well as NMR spectroscopy, which demonstrates the phase chirality. Theory predicts that the key macroscopic property required for the stability of this chiral phase formed from achiral molecules is for the bend elastic constant to tend to be negative; in addition the twist elastic constant should be smaller than half the splay elastic constant. To test these important aspects of the prediction we have measured the bend and splay elastic constants in the nematic phase preceding the twist-bend nematic using the classic Frederiks methodology and all three elastic constants employing the dynamic light scattering approach. Our results show that, unlike the splay, the bend elastic constant is small and decreases significantly as the transition to the induced twist-bend nematic phase is approached, but then exhibits unexpected behavior prior to the phase transition.

Phase behavior and properties of the liquid-crystal dimer 1'',7''-bis(4-cyanobiphenyl-4'-yl) heptane: a twist-bend nematic liquid crystal.

The liquid-crystal dimer 1'',7''-bis(4-cyanobiphenyl-4'-yl)heptane (CB7CB) exhibits two liquid-crystalline mesophases on cooling from the isotropic phase. The high-temperature phase is nematic; the identification and characterization of the other liquid-crystal phase is reported in this paper. It is concluded that the low-temperature mesophase of CB7CB is a new type of uniaxial nematic phase having a nonuniform director distribution composed of twist-bend deformations. The techniques of small-angle x-ray scattering, modulated differential scanning calorimetry, and dielectric spectroscopy have been applied to establish the nature of the nematic-nematic phase transition and the structural features of the twist-bend nematic phase. In addition, magnetic resonance studies (electron-spin resonance and (2)H nuclear magnetic resonance) have been used to investigate the orientational order and director distribution in the liquid-crystalline phases of CB7CB. The synthesis of a specifically deuterated sample of CB7CB is reported, and measurements showed a bifurcation of the quadrupolar splitting on entering the low-temperature mesophase from the high-temperature nematic phase. This splitting could be interpreted in terms of the chirality of the twist-bend structure of the director. Calculations using an atomistic model and the surface interaction potential with Monte Carlo sampling have been carried out to determine the conformational distribution and predict dielectric and elastic properties in the nematic phase. The former are in agreement with experimental measurements, while the latter are consistent with the formation of a twist-bend nematic phase.

A neutron reflection study of surface enrichment in nematic liquid crystals.

The interfacial adsorption properties of several different dopants in cyanobiphenyl liquid crystals have been measured using specular neutron reflection. It was found that a partly fluorinated analogue of 11OCB, called F17, adsorbed strongly at the interface between 5CB and air but it was not adsorbed at the interface between 5CB and a solid substrate treated with cetyl trimethyl ammonium bromide (CTAB). The concentration dependence of the adsorption at the air interface was well described by the Brunauer, Emmett and Teller (BET) model, adapted for solutions rather than the gas phase. The isotherms are determined by two equilibrium constants: K(S) for adsorption of the dopant directly at the interface and K(L) for adsorption onto previously adsorbed dopant. The temperature dependence of K(S) indicated that the adsorption enthalpy is not influenced by the phase of the 5CB and its value of -29 kJmol(-1) is consistent with physical adsorption. The value of K(L) is zero in the isotropic phase but increases rapidly on cooling in the nematic phase suggesting that the F17 is less compatible with nematic than isotropic 5CB. The smallest layer thicknesses (~18 Å) suggest that the F17 molecules are approximately perpendicular to the surface. The other dopants studied were components of the E7 mixture: 8OCB and 5CT. No adsorption was found for 8OCB but 5CT showed adsorption at a CTAB treated solid interface when present in 5CB at the 10% level. In this case, the value of K(S) was much smaller than for F17 but the value of K(L) was such that an exponential concentration profile (predicted by the BET model) was observed with characteristic thickness of ~200 Å. The results demonstrate the potential for very precise control of surface properties in liquid crystal devices by using appropriate dopants.

Improved parathyroid hormone control by cinacalcet is associated with reduction in darbepoetin requirement in patients with end-stage renal disease.

BACKGROUND: Uncontrolled hy-per-parathyroidism causes bone marrow fibrosis, leading to erythropoietin (EPO) resistance. Medical treatment with cinacalcet is effective in reducing plasma parathyroid hormone (PTH) levels, but its effect on darbepoetin dosing is unknown. METHODS AND AIMS: We conducted a retrospective cohort study of 40 end-stage renal disease (ESRD) patients (age: 55 ± 14; mean ± SD; 21:male) who had at least 12 months of cinacalcet therapy. The distribution of renal replacement therapies were: 14 peritoneal dialysis, 18 conventional hemodialysis and 8 nocturnal hemodialysis. Standard dialysis related biochemical indices and medications used were recorded. The primary objective of the study was to ascertain the difference in darbepoetin responsiveness before and after 12 months of cinacalcet therapy. Our secondary objective was to determine if there was a relationship between the changes in PTH and darbepoetin requirement. RESULTS: Overall, PTH levels decreased from 197.5 (151.8; 249.2) to 66.1 (41.2; 136.5) (median (25th;75th percentile)) pmol/l; p < 0.001. Cinacalcet dose increased from 30.0 ± 6 to 63 ± 25 mg/day, p < 0.05. Hemoglobin remained unchanged (116 ± 13 to 116 ± 13 g/l), while darbepoetin requirement decreased from 40 (20; 60) to 24 (19; 59) µg/week, p = 0.02. The remainder of the dialysis-related biochemistry (electrolytes, calcium, phosphate, iron status) and vitamin D use remained unchanged. A reduction in PTH level of greater than 30% was experienced by 82.5% (33/40) of our cohort. Among the responders, the fall in PTH and reduction darbepoetin requirement were related (R = -0.48, p = 0.004). CONCLUSIONS: Reduction of PTH by cinacalcet is associated with a decrease in darbepoetin requirement. The interface between bone and bone marrow in uremia represents a critical step in red blood cell production which merits further investigation.

X-ray diffraction study of ferroelectric and antiferroelectric liquid crystal mixtures exhibiting de Vries SmA∗-SmC∗ transitions.

In this Rapid Communication, results on smectic layer thickness, using synchrotron radiation x-ray diffraction, for different mixtures of ferroelectric and antiferroelectric liquid crystals are given. We find that with an increased ferroelectric component in the mixtures, the layer shrinkage at the de Vries SmA∗-SmC∗ transition increases. This observation can be used to explain our previously observed behaviors [U. Manna, J.-K. Song, Yu. P. Panarin, A. Fukuda, and J. K. Vij, Phys. Rev. E 77, 041707 (2008)] that the soft-mode dielectric strength decreases, the Landau coefficient increases, and the Curie-Weiss temperature range decreases with increased ferroelectric component in the mixture exhibiting de Vries SmA∗-SmC∗ transition.

Magnetic resonance imaging-guided delivery of adeno-associated virus type 2 to the primate brain for the treatment of lysosomal storage disorders.

Gene replacement therapy for the neurological deficits caused by lysosomal storage disorders, such as in Niemann-Pick disease type A, will require widespread expression of efficacious levels of acid sphingomyelinase (ASM) in the infant human brain. At present there is no treatment available for this devastating pediatric condition. This is partly because of inherent constraints associated with the efficient delivery of therapeutic agents into the CNS of higher order models. In this study we used an adeno-associated virus type 2 (AAV2) vector encoding human acid sphingomyelinase tagged with a viral hemagglutinin epitope (AAV2-hASM-HA) to transduce highly interconnected CNS regions such as the brainstem and thalamus. On the basis of our data showing global cortical expression of a secreted reporter after thalamic delivery in nonhuman primates (NHPs), we set out to investigate whether such widespread expression could be enhanced after brainstem infusion. To maximize delivery of the therapeutic transgene throughout the CNS, we combined a single brainstem infusion with bilateral thalamic infusions in naive NHPs. We found that enzymatic augmentation in brainstem, thalamic, cortical, as well subcortical areas provided convincing evidence that much of the large NHP brain can be transduced with as few as three injection sites.

Future applications: gene therapy.

Gene therapy for brain disorders is one of the most promising frontiers in the practice of restorative neurosurgery. There are significant experimental gene therapy initiatives underway that have led to currently active clinical trials using direct intracerebral delivery of viral vectors, and these treatments have been reported as safe and well tolerated. In the future, other clinical trials will likely use viral vectors to transfer genes that bestow on recipient tissue a desired enzymatic or neurotrophic activity relevant to the treatment of other neurodegenerative diseases, stroke, and traumatic brain injury.

Reduction in cardiovascular related hospitalization with nocturnal home hemodialysis.

BACKGROUND: Cardiovascular disease remains the leading cause of death among patients with end-stage renal disease (ESRD). Nocturnal home hemodialysis (NHD) (5 - 6 sessions per week; 6 - 8 hours per session) is a novel form of home-based renal replacement therapy, which has been shown to improve several cardiovascular risk factors. The impact of NHD on hospitalization rate has remained unclear. We hypothesized that augmentation of small and middle molecular clearance by NHD would result in a reduction of dialysis related or cardiovascular specific hospitalizations. METHODS AND RESULTS: In this controlled cohort study, we studied 32 NHD patients (age: 43 +/- 2 [mean +/- SEM]) 1 year before and 2 years after conversion to NHD and 42 CHD patients (mean age: 44 +/- 2) (matched for age, dialysis vintage and controlled for comorbidities) during the same time period. The primary outcome was the change in a composite of dialysis or cardiovascular related admissions rate before and after conversion to NHD. Secondary outcomes included changes in all cause hospitalization rate, visits to emergency, reasons and duration of hospitalization and dialysis-related biochemical parameters. During the study period, dialysis or cardiovascular-related admission rate was stable for the CHD control cohort (from 0.48 +/- 0.14 [baseline] to 0.40 +/- 0.12 [end of study] admission per patient year, p = NS). In contrast, conversion to NHD is associated with a decrease in our composite endpoint (from 0.50 +/- 0.15 to 0.17 +/- 0.06 admission per patient year, p = 0.04). Cardiovascular disease (37%) was the principal cause for hospitalization in the control population. In comparison, vascular access related admission was the primary cause of admission for the NHD cohort (56%), p = 0.001. Of the biochemical parameters, NHD is associated with a decrease in plasma phosphate (from 1.7 +/- 0.1 to 1.3 +/- 0.1 mM, p = 0.01) and an improved control of anemia (from 114 +/- 2 to 122 +/- 3 g/l, p = 0.02). CONCLUSION: Conversion to NHD is associated with a decrease in dialysis and cardiovascular-related hospital admission. The clinical and mechanistic relevance in uremic patients of improved phosphate and anemia management requires further examination.

Structural investigation of carbosilane liquid crystalline dendrimers.

X-ray and neutron scattering investigations have been made on two series of liquid crystal dendrimers. The low generations (first to fourth) predominantly show smectic phases. The fifth generation shows a tendency to form columnar phases and two different types have been observed. The transition from smectic to columnar has been explained in terms of the distance between the dendritic core and the mesogenic units. As the generation number is increased, the distance increases until it becomes greater than the maximum length of the flexible spacers causing a change in molecular shape and the formation of columnar phases. Although the materials are nearly monodisperse, the small variation in the number of mesogens per molecule gives rise to some subtle structural effects. Two coexisting structures have been observed over large temperature ranges in some materials and small angle neutron scattering indicates that there is some microphase segregation which is a reversible function of temperature.

Influence of dye molecules on the birefringence of liquid crystal mixtures at near infrared frequencies.

The optical properties of nematic liquid crystals have been extensively exploited in the production of devices working in the visible range of the spectrum. These same properties can be employed to make devices that function in the near infrared as required for telecommunications applications. However, it is generally observed that the birefringence of liquid crystal mixtures decreases with increasing wavelength, making it important to identify new materials, optimized for use in the near infrared region. One route to high birefringence is to operate close to an absorption band edge, which in the present context implies choosing highly conjugated materials which are potentially colored and, thus, not suited to traditional display applications. In this paper we explore the usefulness of dye molecules as birefringence enhancers in mixtures with conventional nematic liquid crystals. The optical properties, in particular, the absorption edge, polarizability, and birefringence, of families of known dyes are calculated at optical (589 nm) and infrared (1550 nm) wavelengths, using electronic density functional theory. We demonstrate the expected correlation between the proximity of the absorption edge and the magnitude of the birefringence, and estimate the birefringence enhancement occurring when each dye is incorporated in a guest-host system.

Sustained low-efficiency dialysis in the ICU: cost, anticoagulation, and solute removal.

Hemodialysis (HD) for critically ill patients with acute renal failure has been provided as intermittent hemodialysis (IHD) or continuous renal replacement therapy (CRRT). IHD is often complicated by hypotension and inadequate fluid removal, and CRRT by high cost of solutions and problems with anticoagulation. Sustained low-efficiency daily dialysis (SLED) has been suggested as an alternative treatment. This is an observational, prospective pilot study describing the introduction of SLED at our institution. We compared SLED (23 patients, 165 treatments) with CRRT (11 patients, 209 days), focusing on cost, anticoagulation, and small solute removal. SLED consisted of 8 h of HD 6 days a week, with blood flow of 200 ml/min, dialysate flows of 350 ml/min, and hemofiltration with 1 l of saline/h. CRRT patients were anticoagulated with either heparin or citrate, and SLED patients with either heparin or saline flushes. The weekly costs to the hospital were $1431 for SLED, $2607 for CRRT with heparin, and $3089 for CRRT with citrate. Sixty-five percent of SLED treatments were heparin-free; filter clotting occurred in 18% of heparin treatments and 29% of heparin-free treatments (NS). Weekly Kt/V was significantly higher for SLED (8.4+/-1.8) and time-averaged serum creatinine was lower; equivalent renal clearance (EKRjc) was 29+/-6 ml/min for SLED, similar to that for CRRT. In summary, SLED may be routinely performed without anticoagulation; it provides solute removal equivalent to CRRT at significantly lower cost.

Isolation of neuronal progenitor cells from the adult human neocortex.

BACKGROUND: The reliability of harvesting neuronal progenitor cells (NPCs) from the adult human neocortex has not been established, with respect to preparing autologous cell cultures for transplantation in stroke and traumatic brain injured patients. METHOD: Enriched NPC cultures have been generated from nonneurogenic regions of the adult rodent brain by buoyancy-dependent fractionation, but the feasibility of using such a method to isolate NPCs from the adult human cortex has not been reported previously. To determine if a starter population of human adult cortical NPCs could be isolated for in vitro expansion using this method, tissue samples from five patients undergoing cortical resection for either epilepsy or trauma were assayed. FINDINGS: Cultured cells generated from all patients predominately expressed both the NPC marker nestin and neuron-specific beta-tubulin III. The presence of NPCs was verified by in vitro BrdU/beta-tubulin III co-labeling and increasing beta-tubulin expression in differentiating conditions. Despite the formation of aggregates in monolayer culture, cell proliferation as measured by BrdU incorporation was not as prevalent as that reported from rodent cultures generated by this protocol. CONCLUSIONS: NPCs isolated from the adult human neocortex using this method expressed beta-tubulin III in larger percentages than has been previously reported for NPCs isolated using other methods. As such, these data suggest the possibility of culturing dividing neuroblasts from the adult neocortex for further manipulation as transplantable cells.

Improvements in phosphate control with short daily in-center hemodialysis.

BACKGROUND: Hyperphosphatemia is an independent risk factor for mortality in hemodialysis (HD) patients. The relative importance of HD frequency and duration for phosphate removal is not clear. Short daily hemodialysis (SDHD) is a form of HD which offers increased treatment frequency. SDHD studies have not been shown to normalize serum phosphate. METHODS: Twenty-one patients were converted from conventional thrice weekly HD (CHD, 4 h/session) to SDHD (2 - 3.75 h/session, 5 - 6 sessions per week). The primary endpoint was the change in predialysis serum phosphate levels after conversion from CHD to SDHD. Changes in serum calcium levels, phosphate binder and vitamin D analogue usage, and serum parathyroid hormone (PTH) levels were measured as secondary endpoints. RESULTS: Mean duration of SDHD was 17.7 +/- 1.9 months. Mean treatment time was 2.63 +/- 0.10 h, and mean frequency was 5.3 +/- 0.1 sessions per week. Predialysis serum phosphate decreased from 1.99 +/- 0.12 mM at three months pre conversion to 1.27 +/- 0.10 mM at six months post conversion to SDHD (p = 0.002). Serum phosphate remained stable between six and 12 months post conversion (1.27 +/- 0.10 mM to 1.38 +/- 0.14 mM, p = 0.8). When patients were grouped according to SDHD sessional frequency (five sessions/week versus six sessions/week) and compared, no significant differences were found in predialysis serum phosphate levels at six or 12 months post conversion. There were no changes in serum calcium. Overall phosphate binder usage did not change pre and post conversion to SDHD. Serum PTH tended to decrease after one year of SDHD (44.2 +/- 13.4 pM to 21.4 +/- 5.9 pM, p = 0.07). CONCLUSION: Conversion to SDHD significantly decreased serum phosphate. There may be a minimum hemodialysis duration below which increases in frequency are not able to compensate to achieve normal phosphate levels. Future studies are necessary to better characterize the relationship between HD duration and frequency with respect to phosphate removal.

Calculation of the birefringences of nematic liquid crystals at optical and infrared wavelengths.

In this paper we critically examine computational methods for predicting the birefringences of nematic liquid crystals, with a view to screening molecules for potential use in infrared applications. Using the liquid-crystal 5CB as a test molecule, we calculate molecular electronic polarizabilities using ab initio quantum-mechanical techniques and a wide range of basis sets. We show that the polarizabilities tend to a limiting value as the quality of the basis set is improved. However, the biggest hurdle remains the determination of the refractive index from the polarizability data. We examine several methods for performing this conversion and conclude that the simplest equation, due to Vuks, is adequate for predicting the birefringence, given the uncertainties involved in other parameters. The agreement between calculation and experiment is best described as "semiquantitative." We perform similar calculations for a wide range of nematic liquid crystals at both 589 and 1550 nm, taking into account the likely impact of molecular vibrations at the longer wavelength. We demonstrate that there is a simple scale factor, for conventional nematics, between the birefringence at visible wavelengths and in the infrared. Thus knowledge of the birefringence at optical wavelengths, as widely available in the literature, is a good guide to the usefulness of conventional nematic liquid crystals as active elements for optical switching in the telecommunications industry.